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 QCISD(TQ)/SDD
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4 Ethylene 7 B2g 940 777 -163 1.210
SO2 Sulfur dioxide 1 A1 1151 835 -316 1.378
SO2 Sulfur dioxide 2 A1 518 388 -130 1.334
SO2 Sulfur dioxide 3 B2 1362 955 -407 1.426
NH3 Ammonia 2 torsion A1 950 752 -198 1.263
F2 Fluorine diatomic 1 Σg 894 667 -227 1.340
O2 Oxygen diatomic 1 Σg 1556 1271 -285 1.224
Cl2 Chlorine diatomic 1 Σg 554 399 -155 1.388
NO Nitric oxide 1 Σ 1876 1515 -361 1.238
BF Boron monofluoride 1 Σ 1379 1114 -265 1.238