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

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2Cl2 Methylene chloride 1 A1 2999 265 -2734 11.322
CH2Cl2 Methylene chloride 2 A1 1467 662 -805 2.215
CH2Cl2 Methylene chloride 3 A1 717 1418 701 0.506
CH2Cl2 Methylene chloride 4 A1 282 3038 2756 0.093
CH2Cl2 Methylene chloride 6 B1 3040 871 -2169 3.491
CH2Cl2 Methylene chloride 7 B1 898 3115 2217 0.288
CH2Cl2 Methylene chloride 8 B2 1268 655 -613 1.936
CH2Cl2 Methylene chloride 9 B2 758 1242 484 0.610
CH2Cl chloromethyl radical 4 B1 402 195 -207 2.058
ClF3 Chlorine trifluoride 3 A1 328 255 -73 1.285
ClF3 Chlorine trifluoride 6 B2 442 360 -82 1.228
OPCl Phosphorus oxychloride 2 A' 308 455 147 0.677
OPCl Phosphorus oxychloride 3 A' 492 279 -213 1.761
SNO Nitrogen oxide sulfide 3 A' 792 494 -298 1.602