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 PBEPBEultrafine/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 262 198 -64 1.325
CH2Cl2 Methylene chloride 1 A1 2999 272 -2727 11.012
CH2Cl2 Methylene chloride 2 A1 1467 694 -773 2.113
CH2Cl2 Methylene chloride 3 A1 717 1406 689 0.510
CH2Cl2 Methylene chloride 4 A1 282 3040 2758 0.093
CH2Cl2 Methylene chloride 6 B1 3040 872 -2168 3.486
CH2Cl2 Methylene chloride 7 B1 898 3113 2215 0.288
CH2Cl2 Methylene chloride 8 B2 1268 706 -562 1.796
CH2Cl2 Methylene chloride 9 B2 758 1235 477 0.614
BH3PH3 borane phosphine 12 E 447 370 -77 1.210
OPCl Phosphorus oxychloride 2 A' 308 484 176 0.637
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.694
H2POH Phosphinous acid 9 A" 375 255 -120 1.469
SNO Nitrogen oxide sulfide 3 A' 792 501 -292 1.583