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 M06-2X/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SH+ Methanethiol cation 12 A" 178 139 -39 1.279
CH2Cl2 Methylene chloride 1 A1 2999 285 -2714 10.522
CH2Cl2 Methylene chloride 2 A1 1467 735 -732 1.996
CH2Cl2 Methylene chloride 3 A1 717 1475 758 0.486
CH2Cl2 Methylene chloride 4 A1 282 3145 2863 0.090
CH2Cl2 Methylene chloride 6 B1 3040 908 -2132 3.349
CH2Cl2 Methylene chloride 7 B1 898 3222 2324 0.279
CH2Cl2 Methylene chloride 8 B2 1268 776 -492 1.633
CH2Cl2 Methylene chloride 9 B2 758 1298 540 0.584
CH3 Methyl radical 2 torsion A2" 606 489 -118 1.241
CH2Cl chloromethyl radical 4 B1 402 -78 -480 -5.178
HClO4 perchloric acid 12 A" 191 133 -58 1.441
H2S2 Disulfane 4 torsion A 417 268 -149 1.557
OPCl Phosphorus oxychloride 2 A' 308 518 210 0.595
OPCl Phosphorus oxychloride 3 A' 492 316 -176 1.556
SNO Nitrogen oxide sulfide 3 A' 792 504 -288 1.572