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 B2PLYP=FULL/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2Cl2 Methylene chloride 1 A1 2999 284 -2715 10.576
CH2Cl2 Methylene chloride 2 A1 1467 718 -749 2.042
CH2Cl2 Methylene chloride 3 A1 717 1480 763 0.485
CH2Cl2 Methylene chloride 4 A1 282 3139 2857 0.090
CH2Cl2 Methylene chloride 6 B1 3040 911 -2129 3.336
CH2Cl2 Methylene chloride 7 B1 898 3218 2320 0.279
CH2Cl2 Methylene chloride 8 B2 1268 753 -515 1.683
CH2Cl2 Methylene chloride 9 B2 758 1300 542 0.583
CH2Cl chloromethyl radical 4 B1 402 197 -205 2.041
OPCl Phosphorus oxychloride 2 A' 308 496 188 0.621
OPCl Phosphorus oxychloride 3 A' 492 303 -189 1.621
SNO Nitrogen oxide sulfide 3 A' 792 532 -261 1.490