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 TPSSh/cc-pV(T+d)Z
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.258
CH2Cl2 Methylene chloride 1 A1 2999 275 -2724 10.901
CH2Cl2 Methylene chloride 2 A1 1467 706 -761 2.078
CH2Cl2 Methylene chloride 3 A1 717 1467 750 0.489
CH2Cl2 Methylene chloride 4 A1 282 3114 2832 0.091
CH2Cl2 Methylene chloride 6 B1 3040 899 -2141 3.381
CH2Cl2 Methylene chloride 7 B1 898 3192 2294 0.281
CH2Cl2 Methylene chloride 8 B2 1268 722 -546 1.756
CH2Cl2 Methylene chloride 9 B2 758 1281 523 0.592
OPCl Phosphorus oxychloride 2 A' 308 497 189 0.620
OPCl Phosphorus oxychloride 3 A' 492 304 -188 1.618
H2POH Phosphinous acid 9 A" 375 271 -104 1.384
SNO Nitrogen oxide sulfide 3 A' 792 506 -286 1.566