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 QCISD(TQ)/cc-pVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 3 Π 760 2721 1961 0.279
C3H6O Oxetane 18 B1 90 -32 -122 -2.765
HCNO fulminic acid 5 torsion Π 224 -320 -544 -0.700
C2H Ethynyl radical 3 torsion Π 372 69 -302 5.368
CH3 Methyl radical 2 torsion A2" 606 403 -203 1.504
CH2OH Hydroxymethyl radical 8 torsion A 482 704 222 0.685
CH2OH Hydroxymethyl radical 9 torsion A 234 456 222 0.513
OClO- Chlorine dioxide anion 1 A1 790 652 -138 1.211
OClO- Chlorine dioxide anion 2 A1 418 303 -115 1.381
AsSe Arsenic monoselenide 1 Σ 280 409 129 0.685
VO Vanadium monoxide 1 Σ 1002 -2922 -3924 -0.343
FO Oxygen monofluoride 1 Σ 1033 629 -404 1.643
S3 Sulfur trimer 2 A1 281 552 271 0.509
SiH2D2 silane-d2 6 B1 2183 1627 -556 1.341
SiH2D2 silane-d2 8 B2 1601 2251 650 0.711
BH3PH3 borane phosphine 12 E 447 371 -76 1.205
H2OH2O water dimer 8 A' 103 153 50 0.673
H2OH2O water dimer 11 A" 108 174 66 0.619
ONNO NO dimer 4 torsion A2 117 187 70 0.627