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 B1B95/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2Cl2 Methylene chloride 1 A1 2999 282 -2717 10.622
CH2Cl2 Methylene chloride 2 A1 1467 731 -736 2.008
CH2Cl2 Methylene chloride 3 A1 717 1465 748 0.490
CH2Cl2 Methylene chloride 4 A1 282 3137 2855 0.090
CH2Cl2 Methylene chloride 6 B1 3040 903 -2137 3.365
CH2Cl2 Methylene chloride 7 B1 898 3215 2317 0.279
CH2Cl2 Methylene chloride 8 B2 1268 769 -499 1.649
CH2Cl2 Methylene chloride 9 B2 758 1288 530 0.589
CH3 Methyl radical 2 torsion A2" 606 503 -104 1.207
CH2Cl chloromethyl radical 4 B1 402 206 -196 1.949
S3 Sulfur trimer 2 A1 281 623 342 0.451
OPCl Phosphorus oxychloride 2 A' 308 514 206 0.600
OPCl Phosphorus oxychloride 3 A' 492 313 -179 1.574
SNO Nitrogen oxide sulfide 3 A' 792 510 -282 1.553