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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/cc-pCVTZ
Calculated values were scaled by 0.9532.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2Cl2 Methylene chloride 1 A1 2999 276 -2723 10.851
CH2Cl2 Methylene chloride 2 A1 1467 707 -760 2.075
CH2Cl2 Methylene chloride 3 A1 717 1415 698 0.507
CH2Cl2 Methylene chloride 4 A1 282 3008 2726 0.094
CH2Cl2 Methylene chloride 6 B1 3040 875 -2165 3.476
CH2Cl2 Methylene chloride 7 B1 898 3086 2188 0.291
CH2Cl2 Methylene chloride 8 B2 1268 760 -508 1.669
CH2Cl2 Methylene chloride 9 B2 758 1242 484 0.611
CH2NN diazomethane 6 B1 406 101 -305 4.025
CO+ carbon monoxide cation 1 Σ 2184 2737 553 0.798
CN Cyano radical 1 Σ 2042 2761 719 0.740
CH3 Methyl radical 2 torsion A2" 606 463 -143 1.309
CH2Cl chloromethyl radical 4 B1 402 38 -364 10.710
O3 Ozone 3 B2 1042 2133 1091 0.489
OClO Chlorine dioxide 3 B2 1110 1620 510 0.685
NO Nitric oxide 1 Σ 1876 3139 1263 0.598
SiP Silicon monophosphide 1 Σ 611 1020 409 0.599
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.634
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.682
SNO Nitrogen oxide sulfide 3 A' 792 513 -280 1.545
ONNO NO dimer 3 A1 135 319 185 0.421
ONNO NO dimer 4 torsion A2 117 274 157 0.427
ONNO NO dimer 6 B2 429 616 186 0.697
NSO sulfinyl amidogen 3 A' 300 159 -141 1.883