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/3-21G
Calculated values were scaled by 0.907.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 335 251 0.251
CH3SH+ Methanethiol cation 8 A' 687 466 -221 1.475
CH3SCH3+ dimethyl sulfide cation 6 A1 678 497 -181 1.365
CH3SCH3+ dimethyl sulfide cation 15 B1 172 101 -71 1.705
CH2ClCHO chloroacetaldehyde 15 torsion A 27 73 46 0.368
C2H2O2 Ethanedial 7 torsion Au 127 191 64 0.664
H2CS- thioformaldehyde anion 4 B1 450 -314 -764 -1.431
CFCl2 dichlorofluoromethyl radical 2 A' 747 535 -212 1.397
C2H Ethynyl radical 3 torsion Π 372 732 360 0.508
CH3 Methyl radical 2 torsion A2" 606 170 -436 3.562
CH2OH Hydroxymethyl radical 8 torsion A 482 784 302 0.615
CH2OH Hydroxymethyl radical 9 torsion A 234 359 125 0.651
HCCN cyanomethylene 2 Σ 1735 2208 473 0.786
HCCN cyanomethylene 5 Π 129 -774 -902 -0.167
C2H3+ vinyl cation 2 A1 2217 2895 678 0.766
CCl carbon monochloride 1 Σ 866 572 -294 1.515
CH2Cl chloromethyl radical 4 B1 402 -512 -914 -0.786
HN3 hydrogen azide 4 A' 1151 836 -314 1.376
HN3+ Hydrazoic acid cation 2 A' 1850 2384 534 0.776
HN3+ Hydrazoic acid cation 4 A' 850 455 -395 1.869
NF3 Nitrogen trifluoride 1 A1 1032 569 -463 1.812
NF3 Nitrogen trifluoride 2 A1 647 985 338 0.657
NF3 Nitrogen trifluoride 3 E 907 438 -469 2.069
NF3 Nitrogen trifluoride 4 E 492 1029 537 0.478
OClO- Chlorine dioxide anion 1 A1 790 317 -473 2.490
OClO- Chlorine dioxide anion 2 A1 418 139 -279 3.002
OClO- Chlorine dioxide anion 3 B2 823 416 -407 1.976
OClO Chlorine dioxide 1 A1 946 594 -351 1.591
OClO Chlorine dioxide 2 A1 448 268 -180 1.672
OClO Chlorine dioxide 3 B2 1110 825 -285 1.346
SF5 Sulfur pentafluoride 9 E 387 243 -145 1.596
MgOH magnesium hydroxide 3 torsion Π 188 358 170 0.526
C4 Carbon tetramer 4 Πg 323 500 177 0.645
S3- Sulfur trimer anion 3 B2 594 -277 -871 -2.144
XeF4 Xenon tetrafluoride 5 B2u 216 163 -53 1.324
XeF4 Xenon tetrafluoride 7 Eu 161 83 -78 1.929
SiCl Clorosilylidyne 1 Σ 531 392 -139 1.354
NBr nitrogen monobromide 1 Σ 682 70 -613 9.814
HS2 Thiosulfeno radical 3 A' 596 310 -286 1.924
SiBr Silicon monobromide 1 Σ 421 317 -105 1.331
SCl sulfur monochloride 1 Σ 577 431 -145 1.337
BrO+ Bromine monoxide cation 1 Σ 840 361 -479 2.329
ClOO chloroperoxy radical 1 A' 1443 986 -457 1.463
ClOO chloroperoxy radical 2 A' 414 703 289 0.589
ClOO chloroperoxy radical 3 A' 201 376 175 0.536
AlP Aluminum monophosphide 1 Σ 457 316 -141 1.446
SF3 Sulfur trifluoride 5 A" 682 388 -294 1.759
CHFCl Chlorofluoromethyl radical 6 A 540 336 -204 1.607
ClS2 Sulfur chloride 1 A' 662 425 -237 1.558
HNB hydrogen nitrogen boron 3 Π 433 625 192 0.692
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
ClSO Sulfur chloride oxide 1 A' 1163 748 -415 1.556
SNO Nitrogen oxide sulfide 1 A' 1527 359 -1168 4.248
SNO Nitrogen oxide sulfide 3 A' 792 515 -277 1.539
BrOO Bromine dioxide 1 A' 1487 1001 -486 1.486
HSO3 Hydroxysulfonyl radical 3 A 1296 819 -477 1.582
HSO3 Hydroxysulfonyl radical 4 A 1097 778 -319 1.411