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 mPW1PW91/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 10.522
CH2Cl2 Methylene chloride 2 A1 1467 730 -737 2.010
CH2Cl2 Methylene chloride 3 A1 717 1465 748 0.489
CH2Cl2 Methylene chloride 4 A1 282 3132 2850 0.090
CH2Cl2 Methylene chloride 6 B1 3040 906 -2134 3.355
CH2Cl2 Methylene chloride 7 B1 898 3210 2312 0.280
CH2Cl2 Methylene chloride 8 B2 1268 768 -500 1.652
CH2Cl2 Methylene chloride 9 B2 758 1292 534 0.587
CH2Cl chloromethyl radical 4 B1 402 222 -180 1.809
OPCl Phosphorus oxychloride 2 A' 308 511 203 0.603
OPCl Phosphorus oxychloride 3 A' 492 312 -180 1.577
SNO Nitrogen oxide sulfide 3 A' 792 513 -279 1.545