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 B3LYPultrafine/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 262 207 -55 1.264
CH2Cl2 Methylene chloride 1 A1 2999 279 -2720 10.767
CH2Cl2 Methylene chloride 2 A1 1467 700 -767 2.094
CH2Cl2 Methylene chloride 3 A1 717 1462 745 0.490
CH2Cl2 Methylene chloride 4 A1 282 3118 2836 0.090
CH2Cl2 Methylene chloride 6 B1 3040 901 -2139 3.374
CH2Cl2 Methylene chloride 7 B1 898 3192 2294 0.281
CH2Cl2 Methylene chloride 8 B2 1268 718 -550 1.765
CH2Cl2 Methylene chloride 9 B2 758 1287 529 0.589
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.634
OPCl Phosphorus oxychloride 3 A' 492 301 -191 1.634
H2POH Phosphinous acid 9 A" 375 265 -111 1.418
SNO Nitrogen oxide sulfide 3 A' 792 507 -286 1.564