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 CCSD=FULL/SDD
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 862 -289 1.335
SO2 Sulfur dioxide 2 A1 518 401 -117 1.291
SO2 Sulfur dioxide 3 B2 1362 947 -415 1.438
NH3 Ammonia 2 torsion A1 950 744 -206 1.276
H2O Water 1 A1 3657 2504 -1153 1.461
H2O Water 3 B2 3756 2643 -1113 1.421
Cl2 Chlorine diatomic 1 Σg 554 417 -137 1.329
BF Boron monofluoride 1 Σ 1379 1111 -268 1.241