return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at MP3/LANL2DZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 945 -206 1.218
SO2 Sulfur dioxide 2 A1 518 418 -100 1.239
SO2 Sulfur dioxide 3 B2 1362 1119 -243 1.217
NH3 Ammonia 2 torsion A1 950 718 -232 1.324
Cl2 Chlorine diatomic 1 Σg 554 425 -129 1.303
NO Nitric oxide 1 Σ 1876 3718 1842 0.505
BF Boron monofluoride 1 Σ 1379 1143 -236 1.206