return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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 CCD/cc-pVTZ
Calculated values were scaled by 0.9337.

Species Name mode Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 2 Σ 1800 2546 746 0.707
CH3OH Methyl alcohol 12 A" 200 287 87 0.697
CHONH2 formamide 12 A" 289 -79 -368 -3.647
C3H6O 2-Propen-1-ol 24 A 188 106 -83 1.782
C3H6O Oxetane 18 B1 90 33 -57 2.704
NH2CN cyanamide 5 A' 408 634 226 0.644
H2CS- thioformaldehyde anion 4 B1 450 223 -227 2.019
CN Cyano radical 1 Σ 2069 2516 448 0.822
C2H Ethynyl radical 2 Σ 1841 2247 406 0.819
C2H Ethynyl radical 3 Π 372 731 360 0.508
CH2OH Hydroxymethyl radical 9 A 234 392 158 0.596
HCCN cyanomethylene 5 Π 129 -361 -490 -0.357
CH3 Methyl radical 2 A2" 606 465 -141 1.303
O3 Ozone 3 B2 1042 1566 524 0.665
NO Nitric oxide 1 Σ 1904 2529 625 0.753
VO Vanadium monoxide 1 Σ 1011 1831 819 0.552
PS phosphorus sulfide 1 Σ 739 1135 396 0.651
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.661
N2O3 Dinitrogen trioxide 9 A" 63 130 67 0.483
SO+ sulfur monoxide cation 1 Σ 1360 2500 1140 0.544
C3 carbon trimer 3 Πu 63 99 36 0.640
F3- trifluoride anion 2 Σu 550 280 -270 1.962
Mg2 Magnesium diatomic 1 Σg 51 24 -27 2.155
Cl3- trichloride anion 2 Σu 327 208 -119 1.571
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.637
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.648
H2POH Phosphinous acid 9 A" 375 255 -121 1.473
ONONO Nitrosyl nitrite 9 B2 380 558 178 0.682