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 HSEh1PBE/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2Cl2 Methylene chloride 1 A1 2999 285 -2714 10.517
CH2Cl2 Methylene chloride 2 A1 1467 730 -737 2.008
CH2Cl2 Methylene chloride 3 A1 717 1460 743 0.491
CH2Cl2 Methylene chloride 4 A1 282 3125 2843 0.090
CH2Cl2 Methylene chloride 6 B1 3040 905 -2135 3.361
CH2Cl2 Methylene chloride 7 B1 898 3203 2305 0.280
CH2Cl2 Methylene chloride 8 B2 1268 768 -500 1.650
CH2Cl2 Methylene chloride 9 B2 758 1288 530 0.589
CH2Cl chloromethyl radical 4 B1 402 234 -168 1.718
OPCl Phosphorus oxychloride 2 A' 308 509 201 0.605
OPCl Phosphorus oxychloride 3 A' 492 311 -181 1.584
SNO Nitrogen oxide sulfide 3 A' 792 513 -279 1.544