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 B3PW91/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 10.632
CH2Cl2 Methylene chloride 2 A1 1467 720 -747 2.038
CH2Cl2 Methylene chloride 3 A1 717 1457 740 0.492
CH2Cl2 Methylene chloride 4 A1 282 3115 2833 0.091
CH2Cl2 Methylene chloride 6 B1 3040 900 -2140 3.378
CH2Cl2 Methylene chloride 7 B1 898 3192 2294 0.281
CH2Cl2 Methylene chloride 8 B2 1268 751 -517 1.688
CH2Cl2 Methylene chloride 9 B2 758 1284 526 0.590
CH2Cl chloromethyl radical 4 B1 402 227 -175 1.770
OPCl Phosphorus oxychloride 2 A' 308 503 195 0.612
OPCl Phosphorus oxychloride 3 A' 492 308 -184 1.600
SNO Nitrogen oxide sulfide 3 A' 792 510 -282 1.552