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 MP2=FULL/LANL2DZ
Calculated values were scaled by 0.9427.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 890 -261 1.294
SO2 Sulfur dioxide 2 A1 518 375 -143 1.381
NH3 Ammonia 2 torsion A1 950 627 -323 1.514
N2 Nitrogen diatomic 1 Σg 2330 1728 -602 1.348
O2 Oxygen diatomic 1 Σg 1556 907 -649 1.716
Cl2 Chlorine diatomic 1 Σg 554 426 -129 1.302
NO Nitric oxide 1 Σ 1876 4376 2500 0.429
BF Boron monofluoride 1 Σ 1379 1066 -312 1.293