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/6-311G*
Calculated values were scaled by 0.8556.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 408 324 0.206
CH2ClCHO chloroacetaldehyde 15 torsion A 27 53 26 0.514
H2CS- thioformaldehyde anion 4 B1 450 -329 -779 -1.367
C2H Ethynyl radical 3 torsion Π 372 627 255 0.593
CNN Diazocarbene 3 Π 396 270 -126 1.464
CH2OH Hydroxymethyl radical 8 torsion A 482 811 329 0.594
CH2OH Hydroxymethyl radical 9 torsion A 234 371 137 0.630
HCCN cyanomethylene 5 Π 129 -839 -968 -0.154
C2H3+ vinyl cation 2 A1 2217 2753 536 0.805
CHCl2 dichloromethyl radical 4 A' 190 278 88 0.684
CH2Cl chloromethyl radical 4 B1 402 -489 -891 -0.821
HN3+ Hydrazoic acid cation 2 A' 1850 2331 481 0.794
NF3 Nitrogen trifluoride 1 A1 1032 661 -371 1.562
NF3 Nitrogen trifluoride 2 A1 647 1065 418 0.608
NF3 Nitrogen trifluoride 3 E 907 510 -397 1.777
NF3 Nitrogen trifluoride 4 E 492 1046 554 0.471
ZnCl Zinc monochloride 1 Σ 388 266 -121 1.456
OClO- Chlorine dioxide anion 1 A1 790 538 -252 1.467
GaO Gallium monoxide 1 Σ 755 528 -227 1.429
LiO2 Lithium dioxide 3 B2 509 361 -147 1.408
S3- Sulfur trimer anion 3 B2 594 384 -210 1.547
AlO Aluminum monoxide 1 Σ 965 680 -285 1.420
BrO+ Bromine monoxide cation 1 Σ 840 453 -387 1.854
ClOO chloroperoxy radical 2 A' 414 662 248 0.625
ClOO chloroperoxy radical 3 A' 201 410 208 0.491
CHFCl Chlorofluoromethyl radical 6 A 540 373 -167 1.447
ZnCH3 Zinc monomethyl 6 E 315 559 244 0.563
ClSO Sulfur chloride oxide 1 A' 1163 814 -349 1.429
SNO Nitrogen oxide sulfide 1 A' 1527 452 -1076 3.381
BrOO Bromine dioxide 1 A' 1487 1027 -460 1.448
HSO3 Hydroxysulfonyl radical 4 A 1097 780 -317 1.407