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

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2Cl2 Methylene chloride 1 A1 2999 279 -2720 10.751
CH2Cl2 Methylene chloride 2 A1 1467 727 -740 2.018
CH2Cl2 Methylene chloride 3 A1 717 1386 669 0.517
CH2Cl2 Methylene chloride 4 A1 282 3027 2745 0.093
CH2Cl2 Methylene chloride 6 B1 3040 869 -2171 3.500
CH2Cl2 Methylene chloride 7 B1 898 3101 2203 0.290
CH2Cl2 Methylene chloride 8 B2 1268 754 -514 1.681
CH2Cl2 Methylene chloride 9 B2 758 1220 462 0.621
CH2Cl chloromethyl radical 4 B1 402 333 -69 1.208
SNO Nitrogen oxide sulfide 3 A' 792 507 -285 1.563
AlNC Aluminum isocyanide 3 Π 100 56 -44 1.770