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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/6-311G**
Calculated values were scaled by 0.9126.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 420 336 0.200
CH2ClCHO chloroacetaldehyde 15 torsion A 27 59 32 0.459
H2CS- thioformaldehyde anion 4 B1 450 -293 -743 -1.538
C2H Ethynyl radical 3 torsion Π 372 545 173 0.682
CH3 Methyl radical 2 torsion A2" 606 343 -264 1.770
CNN Diazocarbene 3 Π 396 288 -108 1.373
CH2OH Hydroxymethyl radical 8 torsion A 482 822 340 0.586
CH2OH Hydroxymethyl radical 9 torsion A 234 379 145 0.617
HCCN cyanomethylene 2 Σ 1735 2235 500 0.776
HCCN cyanomethylene 5 Π 129 -878 -1007 -0.147
C2H3+ vinyl cation 2 A1 2217 2910 693 0.762
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.641
CH2Cl chloromethyl radical 4 B1 402 -480 -882 -0.838
O2+ diatomic oxygen cation 1 Σg 1873 2315 442 0.809
HN3+ Hydrazoic acid cation 2 A' 1850 2485 635 0.745
NF3 Nitrogen trifluoride 1 A1 1032 705 -327 1.465
NF3 Nitrogen trifluoride 2 A1 647 1135 488 0.570
NF3 Nitrogen trifluoride 3 E 907 544 -363 1.666
NF3 Nitrogen trifluoride 4 E 492 1115 623 0.441
ZnCl Zinc monochloride 1 Σ 388 284 -104 1.365
OClO- Chlorine dioxide anion 1 A1 790 574 -216 1.376
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.692
GaO Gallium monoxide 1 Σ 755 563 -192 1.340
LiO2 Lithium dioxide 3 B2 509 386 -123 1.320
S3- Sulfur trimer anion 3 B2 594 410 -184 1.450
BrO+ Bromine monoxide cation 1 Σ 840 483 -357 1.738
CHFCl Chlorofluoromethyl radical 6 A 540 398 -142 1.357
ZnCH3 Zinc monomethyl 6 E 315 584 269 0.540
ClSO Sulfur chloride oxide 1 A' 1163 868 -295 1.340
SNO Nitrogen oxide sulfide 1 A' 1527 482 -1045 3.170
BrOO Bromine dioxide 1 A' 1487 1095 -392 1.357
HSO3 Hydroxysulfonyl radical 4 A 1097 829 -268 1.323
NSO sulfinyl amidogen 3 A' 300 450 150 0.666