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 ROHF/6-31G(2df,p)
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 479 395 0.176
CN Cyano radical 1 Σ 2042 2455 413 0.832
CH2OH Hydroxymethyl radical 1 A 3650 4191 541 0.871
CH2OH Hydroxymethyl radical 8 torsion A 482 936 454 0.515
CH2OH Hydroxymethyl radical 9 torsion A 234 408 174 0.573
C2H3+ vinyl cation 2 A1 2217 3199 982 0.693
OH Hydroxyl radical 1 Σ 3570 4050 481 0.881
O2 Oxygen diatomic 1 Σg 1556 1998 441 0.779
N3 azide radical 3 Πu 457 731 274 0.625
SCN thiocyanato radical 1 Σ 1942 2458 515 0.790
NCO isocyanato radical 1 Σ 1921 2380 459 0.807
HNB hydrogen nitrogen boron 1 Σ 3694 4125 431 0.896
ZnCH3 Zinc monomethyl 6 E 315 622 307 0.506