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 PBEPBE/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2Cl2 Methylene chloride 1 A1 2999 272 -2727 11.022
CH2Cl2 Methylene chloride 2 A1 1467 695 -772 2.112
CH2Cl2 Methylene chloride 3 A1 717 1405 688 0.510
CH2Cl2 Methylene chloride 4 A1 282 3036 2754 0.093
CH2Cl2 Methylene chloride 6 B1 3040 871 -2169 3.489
CH2Cl2 Methylene chloride 7 B1 898 3112 2214 0.289
CH2Cl2 Methylene chloride 8 B2 1268 708 -560 1.792
CH2Cl2 Methylene chloride 9 B2 758 1234 476 0.614
CH2Cl chloromethyl radical 4 B1 402 231 -171 1.738
S3 Sulfur trimer 2 A1 281 582 301 0.483
OPCl Phosphorus oxychloride 2 A' 308 482 174 0.639
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.699
AlNC Aluminum isocyanide 3 Π 100 74 -26 1.346