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BUTOXY
LATEST UPDATE JULY 25 1991
NUMBER OF ATOMS: 14
ATOM NO. ATTACHED TO BOND DIHEDRAL BOND LENGTH MASS
ANGLE ANGLE
(DEGREES) (DEGREES) (ANGSTROM) (AMU)
1 0 0.00 0.00 0.000 1.008
2 1 0.00 0.00 1.090 12.000
3 2 109.47 60.00 1.090 1.008
4 2 109.47 -60.00 1.090 1.008
5 2 109.47 180.00 1.540 12.000
6 5 109.47 60.00 1.090 1.008
7 5 109.47 -60.00 1.090 1.008
8 5 109.47 180.00 1.540 12.000
9 8 109.47 60.00 1.090 1.008
10 8 109.47 -60.00 1.090 1.008
11 8 109.47 180.00 4.390 12.000
12 11 120.00 60.00 1.090 1.008
13 11 120.00 -60.00 1.090 1.008
14 11 120.00 180.00 1.230 16.000
CARTESIAN COORDINATES:
ATOM MASS X Y Z
1 1.008 0.0000 0.0000 0.0000
2 12.000 1.0900 0.0000 0.0000
3 1.008 1.4533 0.5138 0.8900
4 1.008 1.4533 0.5138 -0.8900
5 12.000 1.6033 -1.4519 0.0000
6 1.008 1.2399 -1.9657 -0.8900
7 1.008 1.2399 -1.9657 0.8900
8 12.000 3.1433 -1.4519 0.0000
9 1.008 3.5066 -0.9381 0.8900
10 1.008 3.5066 -0.9381 -0.8900
11 12.000 4.6065 -5.5909 0.0000
12 1.008 4.3432 -6.2621 -0.8175
13 1.008 4.3432 -6.2621 0.8175
14 16.000 5.8158 -5.8157 0.0000
DISTANCES:
1 2 3 4 5 6 7 8 9 10 11 12 13 14
2 1.09
3 1.78 1.09
4 1.78 1.09 1.78
5 2.16 1.54 2.16 2.16
6 2.49 2.16 3.06 2.49 1.09
7 2.49 2.16 2.49 3.06 1.09 1.78
8 3.46 2.51 2.74 2.74 1.54 2.16 2.16
9 3.74 2.74 2.51 3.08 2.16 3.06 2.49 1.09
10 3.74 2.74 3.08 2.51 2.16 2.49 3.06 1.09 1.78
11 7.24 6.60 6.93 6.93 5.11 5.03 5.03 4.39 4.86 4.86
12 7.66 7.10 7.56 7.37 5.60 5.30 5.57 5.02 5.65 5.39 1.09
13 7.66 7.10 7.37 7.56 5.60 5.57 5.30 5.02 5.39 5.65 1.09 1.63
14 8.22 7.49 7.74 7.74 6.07 6.05 6.05 5.12 5.47 5.47 1.23 1.74 1.74
CARTESIAN COORDINATES IN PRINCIPAL AXES SYSTEM:
ATOM MASS X Y Z
1 1.008 0.0000 -0.9406 4.2803
2 12.000 0.0000 -0.0593 3.6388
3 1.008 0.8900 0.5368 3.8405
4 1.008 -0.8900 0.5368 3.8405
5 12.000 0.0000 -0.4987 2.1629
6 1.008 -0.8900 -1.0949 1.9613
7 1.008 0.8900 -1.0949 1.9613
8 12.000 0.0000 0.7464 1.2566
9 1.008 0.8900 1.3425 1.4582
10 1.008 -0.8900 1.3425 1.4582
11 12.000 0.0000 -0.5062 -2.9509
12 1.008 -0.8175 -1.1141 -3.3386
13 1.008 0.8175 -1.1141 -3.3386
14 16.000 0.0000 0.3392 -3.8443
PRINCIPAL MOMENTS OF INERTIA (AMU ANGSTROM**2)
682.293 663.777 30.791
IM = (IA*IB*IC)**(1/3)= 240.699
CALCULATION OF HINDRANCES
NUMBER OF ATOMS IN MOIETY A = 10
INDEX OF PIVOT ATOM IN A = 8
INDEX OF PIVOT ATOM IN B = 11
INDEXES OF ATOMS IN MOIETY A: INDEX MASS
1 1.0
2 12.0
3 1.0
4 1.0
5 12.0
6 1.0
7 1.0
8 12.0
9 1.0
10 1.0
ATOM MASS RADIUS
1 12.000 1.720
2 1.008 1.270
3 12.000 1.720
4 1.008 1.270
5 1.008 1.270
6 12.000 1.720
7 1.008 1.270
8 1.008 1.270
9 1.008 1.270
10 1.008 1.270
11 12.000 1.720
12 1.008 1.270
13 1.008 1.270
14 16.000 1.690
********************
AS AN AVERAGE OVER THE EULER COORDINATE PHI
TOTAL HINDRANCE ANGLE = 5.690 RADIANS = 326 DEGREES
THE AVERAGE HINDRANCE (OVER PHI) IN THE EULER
COORDINATE THETA IS 2.845 RADIANS = 163 DEGREES
********************
PRINCIPAL MOMENTS OF INERTIA AROUND PIVOT
138.616 129.698 18.498 (AMU ANGSTROM**2)
-------------------------------------------
ROTATIONAL CONSTANT B FOR 2-DIMENSIONAL HINDERED ROTOR =
1.285E-01 CM-1 (COS THETA HINDRANCE TERM INCLUDED)
-------------------------------------------
-------------------------------------------
ROTATIONAL CONSTANT B FOR 2-DIMENSIONAL FREE ROTOR =
1.257E-01 CM-1
-------------------------------------------
***** ROTATION ABOUT OTHER PIVOT ATOM *****
********************
MOIETIES ARE UNHINDERED
********************
PRINCIPAL MOMENTS OF INERTIA AROUND PIVOT
25.593 25.254 2.356 (AMU ANGSTROM**2)
-------------------------------------------
ROTATIONAL CONSTANT B FOR 2-DIMENSIONAL FREE ROTOR =
6.628E-01 CM-1
-------------------------------------------
ROTATIONAL CONSTANT B FOR OVERALL TORSION = 8.062E+00 CM-1
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