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 MP4=FULL/LANL2DZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CO2 Carbon dioxide 1 Σg 1333 1082 -251 1.232
CO Carbon monoxide 1 Σ 2143 1602 -541 1.337
SO2 Sulfur dioxide 1 A1 1151 889 -262 1.295
SO2 Sulfur dioxide 2 A1 518 372 -146 1.392
NH3 Ammonia 2 torsion A1 950 735 -215 1.293
N2 Nitrogen diatomic 1 Σg 2330 1897 -433 1.228
F2 Fluorine diatomic 1 Σg 894 729 -165 1.226
O2 Oxygen diatomic 1 Σg 1556 1099 -457 1.416
Cl2 Chlorine diatomic 1 Σg 554 406 -149 1.366
NO Nitric oxide 1 Σ 1876 3514 1638 0.534
BF Boron monofluoride 1 Σ 1379 1086 -293 1.269