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Conformational energies used in paramterizing the core MMFF94 force field
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The "MP4SDQ/TZP" total energies, in kcal/mol, are the sum of the MP2/TZP energy
(computed at the MP2(FULL)/6-31G* geometry) and the 6-31G# small-basis-set
estimate of the MP3 and MP4SDQ contributions. The 6-31G# basis set differs from
standard 6-31G* in that it uses polarization exponents of 0.80 for H, 0.60,
0.85, 1.20, and 1.65 for C, N, O, and F, and 0.50, 0.65, and 0.80 for P, S,
and Cl.
Delta
MP3+
Conf. MP2/TZP MP4SDQ
Index energy (kc) /6-31G# Title
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AM02A -130956.9346 -18.3724 N-METHYL FORMAMIDE, CIS
AM02B -130958.0448 -18.3018 N-METHYL FORMAMIDE, TRANS
AM02J -130958.2185 -18.2998 N-METHYL ACETAMIDE H8-C4-N3-C2 = 60
AM02K -130958.1466 -18.3098 N-METHYLAMIDE H8-C4-N3-C2 = 30 DEG
AM02L -130958.0429 -18.3002 N-METHYLACETAMIDE H8-C4-N3-C2 0 DEG
AM02S -130938.8356 -19.6596 N-METHYL FORMAMIDE, ~ANTI TS HNCO = 115
AM02T -130938.5992 -19.6731 N-METHYL FORMAMIDE, ~ANTI TS HNCO = 120
AM02U -130938.5376 -19.6753 N-METHYL FORMAMIDE, ~ANTI TS HNCO = 125
AM02V -130938.6842 -19.6602 N-METHYL FORMAMIDE, ~ANTI TS HNCO = 130
AM02W -130939.8538 -19.6700 N-METHYL FORMAMIDE, ~SYN TS HNCO = 55
AM02X -130939.6150 -19.6944 N-METHYL FORMAMIDE, ~SYN TS HNCO = 60
AM02Y -130939.7003 -19.6863 N-METHYL FORMAMIDE, ~SYN TS HNCO = 65
AM02Z -130940.0918 -19.6580 N-METHYL FORMAMIDE, ~SYN TS HNCO = 70
AM04A -155558.4919 -25.7395 TRANS-N-METHYL ACETAMIDE
AM04B -155556.4951 -25.8388 CIS-N-METHYL ACETAMIDE
AM04J -155558.1098 -25.7810 T-NMA H8-C1-C2=O3 = 0 DEG
AM04K -155558.4208 -25.7510 T-NMA H8-C1-C2=O3 = 30 DEG
AM04L -155558.5692 -25.7287 T-NMA H8-C1-C2=O3 = 60 DEG
AM04M -155556.4903 -25.8385 CIS-NMA H8-C1-C2=O3 = 0 DEG
AM06A -141038.2536 -14.5139 UREA, PUCKERED
AM06T -141035.7168 -14.3440 UREA, PLANAR
AM07A -177332.1037 -12.9776 N-FORMYL FORMAMIDE (CIS,CIS)
AM07B -177331.3989 -13.2679 N-FORMYL FORMAMIDE (CIS, TRANS)
AM09A -236593.3884 -23.3479 GLYCINE DIPEPTIDE ANALOG, C7
AM09B -236592.1663 -23.6571 GLYCINE DIPEPTIDE ANALOG, C5
AM10A -261192.5513 -30.1347 ALANINE DIPEPTIDE ANALOG, C7EQ
AM10B -261191.3664 -30.2346 ALANINE DIPEPTIDE ANALOG, C5
AM10C -261190.3846 -30.0934 ALANINE DIPEPTIDE ANALOG, C7AX
AM10D -261187.4114 -30.3963 ALANINE DIPEPTIDE ANALOG, ALPHA'
AM10E -261189.5901 -30.3345 ALANINE DIPEPTIDE ANALOG, BETA-2
AM10F -261188.3021 -30.2867 ALANINE DIPEPTIDE ANALOG, ALPHA-L
AM12A -155555.6560 -25.4828 N-ETHYLFORMAMIDE, C-C-N-C GAUCHE
AM12J -155554.9427 -25.6024 N-ETHYLFORMAMIDE, CCNC = 180
AM13A -202635.0911 -27.1400 N-OH,N-methylacetamide, ONC=O TRANS
AM13B -202636.0783 -26.1171 N-OH,N-methylacetamide, ONC=O cis
AM14A -227232.2873 -34.3231 N-OH,N-Etacetamide, ONC=O t, CCNO g
AM14B -227231.0851 -34.2679 N-OH,N-Etacetamide, ONC=O t, CCNO t
AM14C -227233.5452 -33.2217 N-OH,N-Etacetamide, ONC=O c, CCNO g
AM14D -227233.6981 -33.1538 N-OH,N-Etacetamide, ONC=O c, CCNO g
AM15A -227230.5786 -34.3815 N-OH,N-Mepropionamide, ONC=O t CCC=O c
AM15B -227229.8157 -34.2257 N-OH,N-Mepropionamide, ONC=O t CCC=O sk
AM15C -227231.6513 -33.3488 N-OH,N-Mepropionamide, ONC=O c CCC=O c
AM15D -227231.1219 -33.1558 N-OH,N-Mepropionamide, ONC=O c CCC=O sk
AM16A -285785.1151 -37.8763 GLYCINE DIPEPTIDE ANALOG, C7
AM16B -285782.9785 -38.3516 GLYCINE DIPEPTIDE, C5
AM17A -310384.3031 -44.6287 ALANINE DIPEPTIDE, C7EQ
AM17B -310382.4465 -44.8457 ALANINE DIPEPTIDE, C5
AM17C -310382.1692 -44.5643 ALANINE DIPEPTIDE, C7AX
AM17D -310378.6348 -44.9490 ALANINE DIPEPTIDE, ALPHA'
AM17E -310380.8839 -44.8519 ALANINE DIPEPTIDE, BETA-2
AM17F -310379.8999 -44.7797 ALANINE DIPEPTIDE, ALPHA-L
AR23A -194517.0392 -35.0242 ETHYLBENZENE, C-C-C-C SKEW
AR23T -194515.6175 -35.3483 ETHYLBENZENE, C-C-C-C =0 DEG
CA01A -118830.1488 -7.5935 CIS-METHANOIC ACID
CA01B -118825.2116 -7.7376 TRANS-METHANOIC ACID
CA02A -143431.9978 -15.1863 CIS-ETHANOIC ACID
CA02B -143425.9489 -15.3809 TRANS-ETHANOIC ACID
CA03A -168027.6522 -22.4862 PROPANOIC ACID, C-C-C=O CIS
CA03B -168026.8861 -22.3976 PROPANOIC ACID, C-C-C=O SKEW
CA04A -189783.0144 -10.4644 GLYOXYLIC ACID, O=C-C=O TRANS, O=C-O-H CIS
CA04B -189783.5576 -10.2696 GLYOXYLIC ACID, O=C-C=O TRANS, O=C-O-H TRANS
CA05A -190541.0902 -15.9324 GLYCOLIC ACID, O=C-C-O CIS
CA05B -190539.3961 -15.9921 GLYCOLIC ACID, O=C-C-O SKEW
CA07A -167261.2764 -18.2095 PROPENOIC ACID, C=C-C=O TRANS
CA07B -167261.5595 -18.1399 PROPENOIC ACID, C=C-C=O CIS
CA08A -236920.6514 -8.6976 OXALIC ACID, HOC=O TRANS, TRANS
CA08B -236918.1388 -8.9918 OXALIC ACID, HOC=O CIS, CIS
CA08C -236918.7457 -8.9502 OXALIC ACID, HOC=O CIS, TRANS
CA09A -214388.0063 -17.3164 PYRUVIC ACID, H-O-C=0 TRANS
CA09B -214386.0964 -17.5582 PYRUVIC ACID, H-O-C=O CIS
CE01A -143415.2384 -15.2774 CIS-METHYL FORMATE
CE01B -143409.4974 -15.3694 TRANS-METHYL FORMATE
CE01J -143409.6239 -15.4728 TRANS-METHYL FORMATE, H8-C3-O2-C1 = 180
CE01K -143409.5526 -15.4183 TRANS-METHYL FORMATE H8-C3-O2-C1 = 150
CE01L -143409.4974 -15.3693 TRANS-METHYL FORMATE H8-C3-O2-C1 = 120
CE02A -168008.4705 -22.9551 TRANS-METHYL ACETATE
CE02B -168016.8102 -22.8295 CIS-METHYL ACETATE
CE05A -167245.9562 -18.6065 VINYL FORMATE, C=C-O-C TRANS
CE05B -167243.2800 -18.4918 VINYL FORMATE, C=C-O-C CIS
CE06A -168013.3587 -22.6713 CIS-ETHYL FORMATE, C-O-C-C ANTI
CE06B -168013.1352 -22.5574 CIS-ETHYL FORMATE, C-O-C-C GAUCHE
CE07A -192612.5471 -29.5732 ISOPROPYL FORMATE, C-C-O-C = G, A
CE07B -192610.0960 -29.5986 ISOPROPYL FORMATE, C-C-O-C = G, G
CE08A -288005.0516 -30.7260 PHENYL ACETATE, O=C-O-C CIS
CE08B -288001.0713 -30.4042 PHENYL ACETATE, O=C-O-C TRANS
CE10A -215126.4040 -23.5908 METHYL GLYCOLATE, O=C-C-O CIS
CE10B -215124.8942 -23.6174 METHYL GLYCOLATE, O=C-C-O SKEW
CJ01A -97593.2163 -26.4848 GAUCHE-1,3-BUTADIENE
CJ01B -97595.6895 -26.4005 ANTI-1,3-BUTADIENE
CJ01T -97591.9963 -26.6013 CIS-1,3-BUTADIENE, T-STATE
CJ02A -122191.9912 -32.9905 2-METHYL-1,3-BUTADIENE, C=C-C=C GAUCHE
CJ02B -122194.3230 -32.8599 2-METHYL-1,3-BUTADIENE, C=C-C=C TRANS
CJ03A -169322.3623 -32.6593 2-METHYL-BUT-1-ENE-3-ONE, C=C-C=O CIS
CJ03B -169324.5188 -32.5739 2-METHYL-BUT-1-ENE-3-ONE, C=CC=O TRANS
CJ04A -179396.4149 -28.0851 2-METHYLPROPENAMIDE, C=C-C=O CIS
CJ04B -179397.4958 -28.0572 2-METHYLPROPENAMIDE, C=C-C-O SKEW
CJ05A -154798.6357 -21.5546 PROPENAMIDE, C=C-C=O CIS
CJ05B -154798.0040 -21.5826 PROPENAMIDE, C=C-C=O SKEW
CJ06A -144724.9295 -26.1359 BUT-1-ENE-3-ONE, C=C-C=O CIS
CJ06B -144725.3746 -26.1202 BUT-1-ENE-3-ONE, C=C-C=O TRANS
CJ07A -120122.7731 -18.9471 CIS-ACROLEIN
CJ07B -120124.8914 -18.8559 TRANS-ACROLEIN
CJ08A -144721.3562 -25.6190 2-METHYL-PROPENAL, C=C-C=O CIS
CJ08B -144724.7618 -25.3580 2-METHYL-PROPENAL, C=C-C=O TRANS
CJ09A -191860.3513 -24.7509 2-METHYLPROPENOIC ACID, C=C-C=O TRANS
CJ09B -191859.8206 -24.6832 2-METHYLPROPENOIC ACID, C=C-C=O CIS
CJ12A -218351.7596 -36.9580 2-PHENYLPROPENE, C=C-C-C NONPLANAR
CJ12J -218350.2820 -37.0909 2-PHENYLPROPENE, PLANAR
CJ13A -122194.0381 -33.1114 1,3-PENTADIENE, C=C-C=C S-TRANS
CJ13B -122191.4916 -33.2249 1,3-PENTADIENE, C=C-C=C GAUCHE
CJ13C -122192.7557 -33.1234 1,3-PENTADIENE, C-C=C-C CIS
CO03A -120888.8909 -23.3983 CIS-PROPIONALDEHYDE
CO03B -120888.0480 -23.4033 SKEW-PROPIONALDEHYDE
CO05A -145490.6073 -30.5923 N-BUTANONE C-C-C=O CIS
CO05B -145489.7554 -30.4565 N-BUTANONE C-C-C=O SKEW
CO05J -145490.6079 -30.5916 N-BUTANONE, C-C-C=O = 0 DEG
CO05K -145490.1709 -30.5742 N-BUTANONE, C-C-C=O = 30 DEG
CO05L -145489.5998 -30.4989 N-BUTANONE, C-C-C=O = 60 DEG
CO05M -145489.7523 -30.4621 N-BUTANONE, C-C-C=O = 90 DEG
CO05N -145489.6073 -30.5122 N-BUTANONE, C-C-C=O = 120 DEG
CO05O -145489.1238 -30.5934 N-BUTANONE, C-C-C=O = 150 DEG
CO05P -145488.1535 -30.6778 N-BUTANONE, C-C-C=O = 180 DEG
CO06A -170087.4265 -37.1903 METHYL ISOPROPYL KETONE, O=C-C(CH3)2-H TRANS
CO06B -170086.7039 -37.2202 METHYL ISPROPYL KETONE, O=C-C(CH3)2-H CIS
CO07A -145484.1358 -30.6647 BUTYRALDEHYDE, C-C-C-C ANTI
CO07B -145484.1154 -30.5519 BUTYRALDEHYDE, C-C-C-C GAUCHE
CO08A -144717.5223 -26.7246 BUT-3-ENEAL C=C-C-C SK, C-C-C=O CIS
CO08B -144717.5168 -26.6429 BUT-3-ENEAL C=C-C-C SK-, C-C-C=O SK+
CO08C -144717.9505 -26.4982 BUT-3-ENEAL C=C-C-C SK+, C-C-C=O SK+
CO09A -169316.6492 -33.1260 3-METHYL-BUT-3-ENAL, C=C-C-C SK, CCC=O CIS
CO09B -169317.4325 -32.7702 3-METHYL-BUT-3-ENEAL C=CCC SK, CCC=O SK
CO10A -145485.7876 -30.1983 ISOBUTYRALDEHYDE, H-C2-C4-H GAUCHE
CO10B -145485.4625 -30.1551 ISOBUTYRALDEHYDE, H-C2-C4-H ANTI
CO10J -145484.3390 -30.1143 ISOBUTYRALDEHYDE, H-C2-C4-H = 0 DEG
CO10K -145485.1634 -30.1132 ISOBUTYRALDEHYDE, H-C2-C4-H = 30 DEG
CO10L -145485.7873 -30.1982 ISOBUTYRALDEHYDE, H-C2-C4-H = 60 DEG
CO10M -145484.9193 -30.3191 ISOBUTYRALDEHYDE, H-C2-C4-H = 90 DEG
CO10N -145484.2636 -30.3344 ISOBUTYRALDEHYDE, H-C2-C4-H = 120 DEG
CO10O -145484.9138 -30.2236 ISOBUTYRALDEHYDE, H-C2-C4-H = 150 DEG
CO10P -145485.4625 -30.1551 ISOBUTYRALDEHYDE, H-C2-C4-H = 180 DEG
CO11A -144722.3159 -25.1336 CYCLOBUTANONE, PUCKERED
CO11T -144721.8693 -25.3319 CYCLOBUTANONE, PLANAR
CO12A -238968.2008 -25.8064 2-FORMYL PROPANAL, O-C-C-C(=O) ANTI
CO12B -238968.4756 -25.7110 2-FORMYL PROPANAL, O-C-C-C(=O) GAUCHE
CO13A -191845.3435 -26.4213 4-OXOBUTANAL, O=CCC,CCC=O CIS, CCCC S-TRANS
CO13B -191846.2807 -26.1890 4-OXOBUTANAL, O=CCC,CCC=O CIS, CCCC GAUCHE
CO14A -191853.5239 -25.8723 DIMETHYLGLYOXAL, S-TRANS
CO14B -191848.0213 -25.9696 DIMETHYLGLYOXAL, CISOID
CO14T -191847.4879 -25.9411 DIMETHYLGLYOXAL, CIS, TSTATE
HL04A -174279.8702 -19.0098 1,2-DIFLUOROETHANE, ANTI
HL04B -174280.5535 -18.9095 1,2-DIFLUOROETHANE, GAUCHE
HL05A -626054.7549 -29.4833 1,2-DICHLOROETHANE, ANTI
HL05B -626053.4684 -29.4828 1,2-DICHLOROETHANE, GAUCHE
HL08A -386420.7148 -33.2700 CHLOROCYCLOBUTANE
HL08J -386416.4511 -34.0074 CHLOROCYCLOBUTANE, PLANAR
HL09A -136703.1117 -26.9221 1-FLUOROPROPANE, ANTI
HL09B -136703.1657 -26.8989 1-FLUOROPROPANE, GAUCHE
HL10A -362589.9507 -32.1603 1-CHLOROPROPANE, ANTI
HL10B -362589.9579 -32.1235 1-CHLOROPROPANE, GAUCHE
IM01A -93892.8711 -15.4040 FORMAMIDINE, H-N=C-N CIS, N PUCKERED
IM01B -93895.0477 -15.2538 FORMAMIDINE, H-N=C-N ANTI, N-PUCKERED
IM01T -93892.1914 -15.2038 FORMAMIDINE, H-N=C-N CIS, N PLANAR
IM02A -83817.9819 -19.8405 N-METHYLFORMALDEHYDEIMINE, H-C-N=C CIS
IM02T -83815.8189 -19.9392 N-METHYLFORMALDEHYDEIMINE, H-C-N=C = 180
IM04A -118483.3826 -21.9562 N-METHYLFORMAMIDINE, N-C=N-C CIS, N-PUCKERED
IM04B -118485.2704 -22.0642 N-METHYLFORMAMIDINE, N-C=N-C TRANS, N-PUCKERED
IM04T -118482.6767 -21.7658 N-METHYLFORMAMIDINE, N-C=N-C CIS, N-PLANAR
IM05A -128559.7633 -18.4464 GUANIDINE, N-PUCKERED
IM05T -128554.6739 -18.1462 GUANIDINE, PLANAR
IM06A -153149.1462 -25.0303 N2-METHYLGUANIDINE, N-PUCKERED
IM06T -153143.8557 -24.7302 N2-METHYLGUANADINE, PLANAR
IM07A -107658.4075 -22.7781 BUTADIENE SCHIFF BASE, S-TRANS, HNCC C
IM07B -107656.6874 -22.7611 BUTADIENE SCHIFF BASE, S-CIS, HNCC T
KT02A -241784.6089 -45.2037 EQ 2-METHOXY-TETRAHYDROPYRAN, ME-O-C-C ANTI
KT02B -241786.0974 -45.0167 AX 2-METHOXY-TETRAHYDROPYRAN, ME-O-C-C ANTI
KT03A -168735.4118 -29.2176 2,4-DIOXAPENTANE GAUCHE+,GAUCHE+
KT03B -168732.8143 -29.3833 2,4 DIOXAPENTANE ANTI,GAUCHE
KT04A -241790.0647 -44.9964 2,5-DIMETHYL-1,3-DIOXANE (5-EQ)
KT04B -241789.5918 -44.8359 2,5-DIMETHYL-1,3-DIOXANE (5-AXIAL)
KT05A -144150.3717 -21.6634 METHOXYMETHANOL, COCO G+, HOCO G+
KT05B -144148.0880 -21.6886 METHOXYMETHANOL, COCO G+, HOCO G-
NC03A -84810.5644 -25.7768 N-ETHYLAMINE CATION
NC03T -84807.8964 -25.8763 N-ETHYLAMINE CATION, H11-N3-C2-C1=0
NC05A -109407.0349 -33.0091 N-PROPLYAMINE CATION, GAUCHE
NC05B -109407.0732 -33.0420 N-PROPYLAMINE CATION, ANTI
NC07A -177992.6457 -34.8291 ETHYLGUANIDINE CATION, C-C-N=C ANTI
NC07B -177992.2562 -34.6013 ETHYLGUANIDINE CATION, C-C-N=C GAUCHE
NC11A -118724.5193 -24.4099 N-METHYLFORMAMIDINE CATION, C-N-C=N CIS
NC11B -118723.1322 -24.5327 N-METHYLFORMAMIDINE CATION, C-N-C=N TRANS
NH02A -109178.6039 -31.6006 ANTI-PROPYLAMINE
NH02B -109178.3237 -31.5484 GAUCHE-PROPYLAMINE
NH03A -109181.6428 -31.2712 ISOPROPYLAMINE - C1 (H-C-N-LP GAUCHE)
NH03B -109182.1782 -31.2393 ISOPROPYLAMINE - CS (H-C-N-LP ANTI)
NH03J -109179.3661 -31.3092 ISOPROPYLAMINE, H-C-N-H12 = 120 DEG
NH03K -109180.7257 -31.2611 ISOPROPYLAMINE, H-C-N-H12 = 150 DEG
NH03L -109181.6521 -31.2710 ISOPROPYLAMINE, H-C-N-H12 = 180 DEG
NH03M -109180.4514 -31.3298 ISOPROPYLAMINE, H-C-N-H12 = 210 DEG
NH03N -109179.3373 -31.3494 ISOPROPYLAMINE, H-C-N-H12 = 240 DEG
NH03O -109180.8530 -31.2655 ISOPROPYLAMINE, H-C-N-H12 = 270 DEG
NH03P -109182.1755 -31.2384 ISOPROPYLAMINE, H-C-N-H12 = 300 DEG
NH04A -182226.1268 -46.8110 EQUATORIAL-CYCLOHEXYLAMINE
NH04B -182225.5704 -46.6790 AXIAL-CYCLOHEXYLAMINE
NH06A -108405.1067 -26.1327 EQUATORIAL AZETIDINE
NH06J -108402.2250 -26.6916 AZETIDINE, RING PLANAR
NH07A -157622.0947 -40.0115 EQUATORIAL-PIPERIDINE
NH07B -157621.2207 -40.0957 AXIAL-PIPERIDINE
NH09A -182215.4212 -46.4787 EQUATORIAL-N-METHYL PIPERIDINE
NH09B -182211.7690 -46.5482 AXIAL-N-METHYL PIPERIDINE
NH10A -35400.8855 -9.2278 AMMONIA
NH10T -35395.8316 -8.7708 AMMONIA, PLANAR
NH11A -84583.1674 -24.3436 ETHYLAMINE
NH11B -84583.0841 -24.3461 ETHYLAMINE, C-C-N-LP ANTI
NH14A -179980.4906 -24.8859 ANILINE, N PUCKERED
NH14T -179978.3445 -24.8120 ANILINE, PLANAR
NH15A -133020.8103 -32.8860 PYRROLIDINE, N-H EQ
NH15J -133014.9963 -33.4684 PYRROLIDINE -- RING PLANAR
NH16A -108412.9530 -27.6292 3-AMINOPROPENE, C=C-C-N SKEW, C-C-N-LP GAUCHE
NH16B -108412.3823 -27.6997 3-AMINOPROPENE, C=C-C-N CIS, C-C-N-LP GAUCHE
NH16C -108412.8367 -27.5970 3-AMINOPROPENE, C=C-C-N SKEW, C-C-N-LP ANTI
NH17A -133012.1209 -34.1151 2-ME,3-AMINOPROPENE, C=C-C-N SK, C-C-N-LP GAUCHE
NH17B -133011.3100 -34.2620 2-ME,3-AMINOPROPENE, C=C-C-N CIS, C-C-N-LP GAUCHE
NH18A -119233.6845 -28.4224 ETHYLENEDIAMINE, N-C-C-N ANTI
NH18B -119235.2803 -28.2150 ETHYLENEDIAMINE, N-C-C-N GAUCHE
NH19A -204569.3274 -31.7564 N-METHYLANILINE, N-PUCKERED
NH19T -204567.8008 -31.7890 N-METHYLANILINE, N PLANAR
NH20A -156238.6333 -32.3532 METHYLETHYLAMINE OXIDE, CNCC ANTI
NH20B -156237.1712 -32.4367 METHYLETHYLAMINE OXIDE, CNCC GAUCHE
NH21A -156257.5472 -32.6676 METHYLETHYLHYDROXYLAMINE, CNCC ANTI
NH21B -156255.8386 -32.6849 METHYLETHYLHYDROXYLAMINE, CNCC GAUCHE
NH22A -131641.3735 -25.5235 ETHYLAMINE N-OXIDE ONCC GAUCHE
NH22B -131640.5659 -25.6473 ETHYLAMINE N-OXIDE, ONCC ANTI
NH23A -131663.8906 -25.8589 ETHYLHYDROXYLAMINE, ONCC GAUCHE
NH23B -131663.6859 -25.8651 ETHYLHYDROXYLAMINE, ONCC ANTI
OH02A -97042.6626 -21.1690 GAUCHE-ETHANOL
OH02B -97042.6414 -21.1366 TRANS-ETHANOL
OH02J -97041.1661 -21.2086 ETHANOL, C-C-O-H = 0 DEG
OH02K -97042.0240 -21.1816 ETHANOL, C-C-O-H = 30 DEG
OH02L -97042.6826 -21.1678 ETHANOL, C-C-O-H = 60 DEG
OH02M -97041.9201 -21.1960 ETHANOL, C-C-O-H = 90 DEG
OH02N -97041.4325 -21.2000 ETHANOL, C-C-O-H = 120 DEG
OH02O -97042.1391 -21.1603 ETHANOL, C-C-O-H = 150 DEG
OH02P -97042.6420 -21.1363 ETHANOL, C-C-O-H = 180 DEG
OH03A -121638.1111 -28.4599 N-PROPANOL (C-C-O-H G; C-C-C-O A)
OH03B -121637.9260 -28.4226 N-PROPANOL (C-C-O-H G+; C-C-C-O G-)
OH03C -121638.1158 -28.4101 N-PROPANOL (C-C-O-H G+, C-C-C-O G+)
OH03D -121637.9178 -28.4591 N-PROPANOL (C-C-O-H A; C-C-C-O A)
OH03E -121638.0968 -28.3781 N-PROPANOL (C-C-O-H A; C-C-C-O G)
OH04A -121642.1330 -28.2186 ANTI-GAUCHE ISOPROPANOL
OH04B -121641.9006 -28.2589 GAUCHE-GAUCHE ISOPROPANOL
OH04J -121640.6648 -28.2899 ISOPROPANOL, HCOH = 0 DEG
OH04K -121641.2703 -28.2604 ISOPROPANOL, HCOH = 30 DEG
OH04L -121642.1062 -28.2193 ISOPROPANOL, HCOH = 60 DEG
OH04M -121641.6889 -28.2242 ISOPROPANOL, HCOH = 90 DEG
OH04N -121640.7170 -28.2766 ISOPROPANOL, HCOH = 120 DEG
OH04O -121641.2733 -28.2735 ISOPROPANOL, HCOH = 150 DEG
OH04P -121641.8986 -28.2577 ISOPROPANOL, HCOH = 180 DEG
OH06A -170083.0794 -36.9024 EQ CYCLOPENTANOL, CS
OH06B -170083.3133 -36.7312 AX CYCLOPENTANOL, CS
OH06C -170083.0880 -36.8700 EQ CYCLOPENTANOL, C1
OH06D -170084.4248 -36.6685 AX CYCLOPENTANOL, C1
OH06J -170076.9619 -37.4400 CYCLOPENTANOL, RING PLANAR, CS
OH07A -194685.9117 -43.8801 EQ CYCLOHEXANOL, CS
OH07B -194684.9817 -43.8459 AX CYCLOHEXANOL, CS
OH07C -194686.1253 -43.8432 EQ CYCLOHEXANOL, C1
OH07D -194685.8656 -43.7750 AX CYCLOHEXANOL, C1
OH10A -96279.5388 -16.9314 trans-VINYL ALCOHOL
OH10B -96281.1807 -16.7229 cis-VINYL ALCOHOL
OH11A -217030.8927 -29.0069 BENZYL ALCOHOL, H-O-C-C GAUCHE
OH11B -217029.7488 -29.0211 BENZYL ALCOHOL, H-O-C-C ANTI
OH12A -120870.8294 -24.5649 PROPEN-3-OL, C=C-C-O SKEW, C-C-O-H A
OH12B -120870.8700 -24.6480 PROPEN-3-OL, C=C-C-O CIS, C-C-O-H A
OH12C -120872.1678 -24.4650 PROPEN-3-OL, C=C-C-O SKEW, C-C-O-H G
OH13A -145470.2558 -31.0885 2-ME-PROPEN-3-OL, C=CCO SKEW, CCOH A
OH13B -145469.7302 -31.2354 2-ME-PROPEN-3-OL, C=C-C-O C, CCOH A
OH14A -146237.6038 -35.4172 SEC-BUTANOL, GA/AG
OH14B -146237.4883 -35.4328 SEC-BUTANOL, GA/GA
OH14C -146237.3897 -35.4589 SEC-BUTANOL, GA/GG
OH14D -146237.1172 -35.4294 SEC-BUTANOL, AG/AG
OH14E -146237.3282 -35.4034 SEC-BUTANOL, AG/GA
OH14F -146237.0146 -35.4476 SEC-BUTANOL, AG/GG
OH14G -146236.8926 -35.3856 SEC-BUTANOL, GG/AG
OH14H -146237.0666 -35.3829 SEC-BUTANOL, GG/GA
OH14I -146236.4397 -35.4515 SEC-BUTANOL, GG/GG
OH14R -146232.0470 -35.5777 SEC-BUTANOL, CM/AG, APPROX TS
OH14S -146231.2845 -35.6585 SEC-BUTANOL, CM/GG, APPROX TS
OH14T -146235.8387 -35.4903 SEC-BUTANOL, GA/CM, APPROX TS
OH14U -146236.3551 -35.4785 SEC-BUTANOL, GA/MP, APPROX TS
OH14V -146236.3319 -35.4643 SEC-BUTANOL, GA/PC, APPROX TS
OH14W -146234.2855 -35.5552 SEC-BUTANOL, MP/AG, APPROX TS
OH14X -146233.6838 -35.5964 SEC-BUTANOL, MP/GG, APPROX TS
OH14Y -146232.3793 -35.5627 SEC-BUTANOL, PC/AG, APPROX TS
OH14Z -146232.3676 -35.5940 SEC-BUTANOL, PC/GG, APPROX TS
OH15A -144151.7817 -22.1152 1,2-ETHANDIOL (O-C, C-C, C-O all anti)
OH15B -144154.7476 -21.8506 1,2-ETHANEDIOL (O-C g-, C-C g, C-O a)
OH15C -144154.2723 -21.8362 1,2-ETHANDIOL (O-C G-, C-C G, C-O G)
OH15D -144153.1994 -21.9984 1,2-ETHANEDIOL (O-C g, C-C g-, C-O g)
OR01A -121628.8533 -28.6555 ANTI-METHYL-ETHYL-ETHER
OR01B -121627.4049 -28.6945 GAUCHE-METHYL-ETHYL-ETHER
OR02A -120867.1175 -24.0571 CIS-METHYL VINYL ETHER
OR02B -120864.4401 -24.4632 SKEW-METHYL VINYL ETHER
OR03A -146227.3754 -35.9938 DIETHYL ETHER, ANTI, ANTI
OR03B -146225.8816 -36.0172 DIETHYL ETHER, ANTI, GAUCHE
OR04A -219268.8725 -51.2640 EQUATORIAL-METHOXYCYCLOHEXANE, CS
OR04B -219271.1663 -51.0689 AXIAL-METHOXYCYCLOHEXANE, C1
OR04C -219270.9543 -51.2750 EQUATORIAL-METHOXYCYCLOHEXANE, C1
OR05A -120862.3440 -23.5964 OXETANE, C2
OR05T -120862.2833 -23.7400 OXETANE, PLANAR
OR07A -145478.2693 -30.2110 TETRAHYDROFURAN, C2
OR07T -145473.5641 -30.7178 TETRAHYDROFURAN, RING PLANAR
OR11A -167989.0305 -23.9878 DIOXOLANE, C2
OR11T -167984.9966 -24.4094 DIOXOLANE, RING PLANAR
OR13A -146226.9794 -35.6697 METHYL ISOPROPYL ETHER, H-C-O-CH3 GAUCHE
OR13B -146225.0257 -35.7193 METHYL ISOPROPYL ETHER, H-C-O-CH3 ANTI
OR14A -217023.3030 -29.2902 METHYL PHENYL ETHER
OR14J -217021.3464 -29.3398 METHYL PHENYL ETHER, C-O-C-C = 90
RA02A -49932.0822 -20.3186 ETHANE
RA02T -49929.0522 -20.4370 ETHANE, ECLIPSED
RA04A -99123.0838 -34.8692 ANTI-BUTANE
RA04B -99122.4745 -34.8252 GAUCHE-BUTANE
RA04T -99117.1425 -35.0221 CIS-BUTANE, C-C-C-C = 0 DEG
RA06A -98353.7605 -29.2795 CYCLOBUTANE
RA06T -98350.7622 -29.8632 CYCLOBUTANE, RING PLANAR
RA07A -122969.4553 -36.1233 CYCLOPENTANE, HALF-CHAIR (C2)
RA07T -122963.6832 -36.7269 CYCLOPENTANE, RING PLANAR
RA08A -147571.1482 -43.2516 CYCLOHEXANE -- CHAIR
RA08B -147564.9323 -43.3310 CYCLOHEXANE -- TWIST-BOAT (C2)
RA10A -172169.2454 -49.9851 EQUATORIAL-METHYLCYCLOHEXANE
RA10B -172167.6070 -49.9372 AXIAL-METHYLCYCLOHEXANE
RA12A -148316.2912 -48.3058 2,3-DIMETHYLBUTANE
RA12B -148316.3740 -48.2659 2,3-DIMETHYLBUTANE, H-C2-C3-H ANTI
RA14A -196750.1140 -58.3269 Cyclooctane, "crown" conformation (D4d)
RA14B -196752.6549 -57.7833 Cyclooctane, "Boat-chair" (Cs)
RA14C -196750.9099 -57.8192 Cyclooctane, "Twist-boat-chair" (C2)
RA14D -196749.7452 -57.7239 Cyclooctane (S4)
RA15A -122952.0826 -36.1430 METHYLCYCLOBUTANE - EQUATORIAL
RA15B -122951.2669 -36.1829 METHYLCYCLOBUTANE - AXIAL
RA15J -122949.0904 -36.6657 METHYLCYCLOBUTANE - RING PLANAR
RA16A -221343.8384 -65.1236 Cyclononane, [144] (C2)
RA16B -221346.2231 -64.7041 Cyclononane, [333] (D3)
RA16C -221344.9080 -65.0339 Cyclononane, [225] (C2)
RA16D -221342.3782 -64.9036 Cyclononane, [234] (C1)
RA16E -221342.5148 -65.0394 Cyclononane, (C1) (A)
RE03A -98357.2587 -30.9463 CIS-1-BUTENE
RE03B -98357.6276 -30.8373 SKEW-1-BUTENE
RE04A -122953.2655 -38.0399 1-PENTENE, C-C-C-C ANTI
RE04B -122952.7551 -37.9329 1-PENTENE, C-C-C-C GAUCHE
RE05A -122956.2596 -37.3516 2-METHYL-1-BUTENE, C=C-C-C SKEW
RE05B -122956.1449 -37.4889 2-METHYL-1-BUTENE, C=C-C-C CIS
RE07A -122187.3331 -34.0269 1,4-PENTADIENE, C=C-C-C SK+,SK-
RE07B -122187.7367 -33.9577 1,4-PENTADIENE, C=C-C-C SK-,SK-
RE08A -98359.9258 -30.6831 TRANS-2-BUTENE
RE08B -98358.6132 -30.7230 CIS-2-BUTENE
RE10A -122955.4975 -37.6898 TRANS-2-PENTENE
RE10B -122954.1769 -37.7011 CIS-2-PENTENE
SR02A -299470.3357 -27.5918 ETHANETHIOL,C-C-S-H GAUCHE
SR02B -299469.6048 -27.5809 ETHANETHIOL, C-C-S-H ANTI
SR04A -573603.7950 -40.8783 ETHYLMETHYLDISULFIDE, C-C-S-S-GAUCHE
SR04B -573602.9863 -40.9312 ETHYLMETHYLDISULFIDE, C-C-S-S ANTI
SR07A -394863.2334 -27.7986 THIOPHENOL, NONPLANAR
SR07T -394863.0478 -27.8095 THIOPHENOL, PLANAR
SR08A -419458.7099 -33.9050 METHYL PHENYL SULFIDE, C-C-S-C CA 90
SR08T -419458.4612 -33.9606 METHYL PHENYL SULFIDE, C-C-S-C CIS
SR09A -324066.4563 -34.7617 1-PROPYLTHIOL, S-C-C-C A, H-S-C-C G
SR09B -324066.1860 -34.7319 1-PROPYLTHIOL, S-C-C-C G, H-S-C-C G
SR09C -324065.2895 -34.7022 1-PROPYLTHIOL, S-C-C-C G, H-S-C-C A
SR11A -549006.6480 -34.7080 1,2-ETHANEDITHIOL, ALL TRANS
SR11B -549005.8009 -34.6451 1,2-ETHANEDITHIOL, HSCC A,A SCCS G
SR11C -549007.6611 -34.5602 1,2-ETHANEDITHIOL, HSCC A,G; SCCS G
SR12A -348660.9163 -41.2298 METHYL PROPYL SULFIDE, CSCC G, SCCC A
SR12B -348660.9239 -41.1358 METHYL PROPYL SULFIDE, CSCC G-, SCCC G-
SR12C -348660.3047 -41.1834 METHYL PROPYL SULFIDE, CSCC A, SCCC G
SR12D -348660.6266 -41.2667 METHYL PROPYL SULFIDE, CSCC A, SCCC A
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