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(T)=FULL/LANL2DZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4 Ethylene 7 B2g 940 781 -158 1.203
SO2 Sulfur dioxide 1 A1 1151 766 -386 1.504
SO2 Sulfur dioxide 2 A1 518 360 -158 1.438
SO2 Sulfur dioxide 3 B2 1362 778 -584 1.751
NH3 Ammonia 2 torsion A1 950 745 -205 1.275
F2 Fluorine diatomic 1 Σg 894 685 -209 1.305
O2 Oxygen diatomic 1 Σg 1556 1295 -262 1.202
Cl2 Chlorine diatomic 1 Σg 554 390 -165 1.423
IBr Iodine monobromide 1 Σ 267 196 -71 1.365
ICl Iodine monochloride 1 Σ 381 290 -91 1.315
BF Boron monofluoride 1 Σ 1379 1104 -275 1.249