Problem with O3 freq.

From: Tapas Kar <tapas-: at :-risky3.thchem.siu.edu>
Subject: Problem with O3 freq.
Date: Mon, 10 Aug 1998 12:26:26 -0500 (CDT)

 Hi everybody,
 Here is the expt vib. frequencies of O3
   705  1110  and  1042  ( Ref. Herzberg )
 Theoretical values are (output of mp2(full)/6-31+G*)
                     A1                     A1                     B2
  Frequencies --   725.8632              1162.4426              2391.7224
  Red. masses --    15.9949                15.9949                15.9949
  Frc consts  --     4.9653                12.7343                53.9081
  IR Inten    --     6.5303                 2.4236              1635.3846
 In fact we tried with other basis sets like 4-31G, 6-311G* at MP2 level
 and
 the values are close to the above values.
 Clearly 2391 (B2 mode) is too high. what is the problem here.
 Tapas
 ~
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 Tapas Kar, Ph. D
 Asst. Scientist/Asst. Professor (Adjunct)
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 Southern Illinois University at Carbondale
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