return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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-pVDZ
Calculated values were scaled by 0.8607.

Species Name mode Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 Au 84 396 312 0.212
H2CS- thioformaldehyde anion 4 B1 450 -294 -744 -1.533
C2H Ethynyl radical 3 Π 372 619 248 0.600
CH2OH Hydroxymethyl radical 8 A 482 776 294 0.621
CH2OH Hydroxymethyl radical 9 A 234 358 124 0.653
HCCN cyanomethylene 5 Π 129 -833 -962 -0.155
C2H3+ vinyl cation 2 A1 2217 2761 544 0.803
CHCl2 dichloromethyl radical 4 A' 190 275 85 0.691
OClO- Chlorine dioxide anion 1 A1 790 520 -270 1.520
OClO- Chlorine dioxide anion 2 A1 418 299 -119 1.397
NBr nitrogen monobromide 1 Σ 692 495 -197 1.399
AlO Aluminum monoxide 1 Σ 979 655 -324 1.495
BrO Bromine monoxide 1 Σ 726 503 -223 1.445
ClOO chloroperoxy radical 1 A' 1443 1006 -437 1.434
ClOO chloroperoxy radical 2 A' 414 662 249 0.625
ClOO chloroperoxy radical 3 A' 201 408 207 0.493
ClSO Sulfur chloride oxide 1 A' 1163 670 -493 1.736
HSO3 HOSO2 4 A 1097 775 -322 1.416