return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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/cc-pV(T+d)Z
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CN Cyano radical 1 Σ 2042 2451 409 0.833
C2H Ethynyl radical 2 Σ 1841 2281 440 0.807
C2H Ethynyl radical 3 torsion Π 372 751 379 0.495
CH3 Methyl radical 2 torsion A2" 606 174 -432 3.485
CH2 Methylene 1 A1 2806 3259 453 0.861
CH2OH Hydroxymethyl radical 1 A 3650 4176 526 0.874
CH2OH Hydroxymethyl radical 8 torsion A 482 884 402 0.545
CH2OH Hydroxymethyl radical 9 torsion A 234 400 166 0.585
HCO Formyl radical 1 A' 2434 2944 510 0.827
HO2 Hydroperoxy radical 1 A' 3436 4070 634 0.844
OH Hydroxyl radical 1 Σ 3570 4053 483 0.881
O2 Oxygen diatomic 1 Σg 1556 2004 448 0.777
C4 Carbon tetramer 4 Πg 323 467 144 0.691
NH Imidogen 1 Σ 3126 3544 418 0.882
BH3PH3 borane phosphine 5 A1 572 457 -115 1.252
OPCl Phosphorus oxychloride 2 A' 308 532 224 0.579
OPCl Phosphorus oxychloride 3 A' 492 348 -144 1.415
SNO Nitrogen oxide sulfide 3 A' 792 521 -272 1.522
NSO sulfinyl amidogen 3 A' 300 500 200 0.600