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/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2Cl2 Methylene chloride 1 A1 2999 283 -2716 10.586
CH2Cl2 Methylene chloride 2 A1 1467 718 -749 2.044
CH2Cl2 Methylene chloride 3 A1 717 1479 762 0.485
CH2Cl2 Methylene chloride 4 A1 282 3138 2856 0.090
CH2Cl2 Methylene chloride 6 B1 3040 911 -2129 3.338
CH2Cl2 Methylene chloride 7 B1 898 3216 2318 0.279
CH2Cl2 Methylene chloride 8 B2 1268 752 -516 1.685
CH2Cl2 Methylene chloride 9 B2 758 1299 541 0.583
CH2Cl chloromethyl radical 4 B1 402 177 -225 2.278
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