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 MP2=FULL/cc-pCVTZ
Calculated values were scaled by 0.9511.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2Cl2 Methylene chloride 1 A1 2999 277 -2722 10.836
CH2Cl2 Methylene chloride 2 A1 1467 708 -759 2.072
CH2Cl2 Methylene chloride 3 A1 717 1414 697 0.507
CH2Cl2 Methylene chloride 4 A1 282 3007 2725 0.094
CH2Cl2 Methylene chloride 6 B1 3040 874 -2166 3.478
CH2Cl2 Methylene chloride 7 B1 898 3085 2187 0.291
CH2Cl2 Methylene chloride 8 B2 1268 761 -507 1.667
CH2Cl2 Methylene chloride 9 B2 758 1241 483 0.611
CH2NN diazomethane 6 B1 406 139 -267 2.921
CO+ carbon monoxide cation 1 Σ 2184 2729 545 0.800
CN Cyano radical 1 Σ 2042 2758 715 0.741
CH3 Methyl radical 2 torsion A2" 606 471 -136 1.288
CH2Cl chloromethyl radical 4 B1 402 160 -242 2.514
O3 Ozone 3 B2 1042 2115 1073 0.493
OClO Chlorine dioxide 3 B2 1110 1784 674 0.622
NO Nitric oxide 1 Σ 1876 3076 1200 0.610
SiP Silicon monophosphide 1 Σ 611 1040 429 0.587
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.633
OPCl Phosphorus oxychloride 3 A' 492 292 -200 1.682
SNO Nitrogen oxide sulfide 3 A' 792 512 -280 1.547
ONNO NO dimer 3 A1 135 320 185 0.420
ONNO NO dimer 4 torsion A2 117 274 157 0.427
ONNO NO dimer 6 B2 429 617 187 0.696
NSO sulfinyl amidogen 3 A' 300 167 -133 1.791