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/6-31+G**
Calculated values were scaled by 0.8559.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 395 311 0.213
CH2ClCHO chloroacetaldehyde 15 torsion A 27 44 17 0.613
H2CS- thioformaldehyde anion 4 B1 450 -198 -648 -2.268
C2H Ethynyl radical 3 torsion Π 372 633 261 0.587
CH3 Methyl radical 2 torsion A2" 606 193 -413 3.139
CNN Diazocarbene 3 Π 396 267 -129 1.481
CH2OH Hydroxymethyl radical 8 torsion A 482 767 285 0.628
CH2OH Hydroxymethyl radical 9 torsion A 234 347 113 0.674
HCCN cyanomethylene 5 Π 129 -832 -961 -0.155
C2H3+ vinyl cation 2 A1 2217 2754 537 0.805
CHCl2 dichloromethyl radical 4 A' 190 279 89 0.682
CH2Cl chloromethyl radical 4 B1 402 -451 -853 -0.892
HN3+ Hydrazoic acid cation 2 A' 1850 2343 493 0.790
NF3 Nitrogen trifluoride 1 A1 1032 649 -383 1.590
NF3 Nitrogen trifluoride 2 A1 647 1050 403 0.616
NF3 Nitrogen trifluoride 3 E 907 498 -409 1.820
NF3 Nitrogen trifluoride 4 E 492 1031 539 0.477
GaO Gallium monoxide 1 Σ 755 516 -239 1.463
LiO2 Lithium dioxide 3 B2 509 347 -162 1.468
S3- Sulfur trimer anion 3 B2 594 423 -171 1.403
AlO Aluminum monoxide 1 Σ 965 653 -312 1.478
BrO+ Bromine monoxide cation 1 Σ 840 492 -348 1.708
ClOO chloroperoxy radical 1 A' 1443 1026 -417 1.407
ClOO chloroperoxy radical 2 A' 414 686 273 0.603
ClOO chloroperoxy radical 3 A' 201 411 210 0.490
CHFCl Chlorofluoromethyl radical 6 A 540 372 -168 1.453
ZnCH3 Zinc monomethyl 6 E 315 548 233 0.575
SNO Nitrogen oxide sulfide 1 A' 1527 449 -1078 3.399
BrOO Bromine dioxide 1 A' 1487 1023 -464 1.453
HSO3 Hydroxysulfonyl radical 4 A 1097 778 -319 1.410