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 HSEh1PBE/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 262 216 -46 1.213
CH2Cl2 Methylene chloride 1 A1 2999 285 -2714 10.508
CH2Cl2 Methylene chloride 2 A1 1467 730 -737 2.009
CH2Cl2 Methylene chloride 3 A1 717 1460 743 0.491
CH2Cl2 Methylene chloride 4 A1 282 3128 2846 0.090
CH2Cl2 Methylene chloride 6 B1 3040 905 -2135 3.358
CH2Cl2 Methylene chloride 7 B1 898 3203 2305 0.280
CH2Cl2 Methylene chloride 8 B2 1268 767 -501 1.653
CH2Cl2 Methylene chloride 9 B2 758 1288 530 0.588
OPCl Phosphorus oxychloride 2 A' 308 509 201 0.605
OPCl Phosphorus oxychloride 3 A' 492 311 -181 1.583
H2POH Phosphinous acid 9 A" 375 273 -103 1.377
SNO Nitrogen oxide sulfide 3 A' 792 513 -279 1.544