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/cc-pVDZ
Calculated values were scaled by 0.8607.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 396 312 0.212
CH2ClCHO chloroacetaldehyde 15 torsion A 27 62 35 0.433
H2CS- thioformaldehyde anion 4 B1 450 -294 -744 -1.533
C2H Ethynyl radical 3 torsion Π 372 619 248 0.600
CNN Diazocarbene 3 Π 396 263 -133 1.505
CH2OH Hydroxymethyl radical 8 torsion A 482 776 294 0.621
CH2OH Hydroxymethyl radical 9 torsion 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
CH2Cl chloromethyl radical 4 B1 402 -474 -876 -0.849
HN3+ Hydrazoic acid cation 2 A' 1850 2353 503 0.786
NF3 Nitrogen trifluoride 1 A1 1032 653 -379 1.579
NF3 Nitrogen trifluoride 2 A1 647 1045 398 0.619
NF3 Nitrogen trifluoride 3 E 907 506 -401 1.793
NF3 Nitrogen trifluoride 4 E 492 1017 525 0.484
OClO- Chlorine dioxide anion 1 A1 790 520 -270 1.520
OClO- Chlorine dioxide anion 2 A1 418 299 -119 1.397
LiO2 Lithium dioxide 3 B2 509 363 -145 1.400
AlO Aluminum monoxide 1 Σ 965 655 -310 1.473
BrO+ Bromine monoxide cation 1 Σ 840 409 -431 2.054
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
CHFCl Chlorofluoromethyl radical 6 A 540 371 -169 1.454
ClSO Sulfur chloride oxide 1 A' 1163 670 -493 1.736
SNO Nitrogen oxide sulfide 1 A' 1527 443 -1084 3.450
BrOO Bromine dioxide 1 A' 1487 1002 -485 1.484
HSO3 Hydroxysulfonyl radical 4 A 1097 775 -322 1.416