Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
B1B95/6-311+G(3df,2p)
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 293 | 93 | 0.682 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 216 | -46 | 1.213 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 129 | -43 | 1.337 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 419 | -1023 | 3.444 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 850 | -301 | 1.355 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3121 | 2850 | 0.087 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.671 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1052 | -339 | 1.322 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 19 | -42 | 3.229 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 692 | -2386 | 4.446 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 778 | -218 | 1.281 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 315 | -135 | 1.427 | |
CF2Cl | difluorochloromethyl radical | 3 | A' | 599 | 427 | -172 | 1.402 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 576 | -171 | 1.298 | |
LiBr | Lithium Bromide | 1 | Σ | 556 | -6464 | -7020 | -0.086 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 8149 | 7595 | 0.068 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 1063 | -787 | 1.741 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 0 | -850 | 0.000 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 32 | -40 | 2.231 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 426 | 146 | 0.658 | |
C3 | carbon trimer | 3 | Πu | 63 | 45 | -18 | 1.401 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 628 | 347 | 0.447 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1625 | -558 | 1.343 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2248 | 647 | 0.712 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 148 | -42 | 1.286 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | -692 | -1058 | -0.529 | |
Br3- | tribromide anion | 2 | Σu | 214 | 178 | -36 | 1.204 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3086 | 534 | 0.827 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 656 | -153 | 1.233 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 611 | 371 | 0.393 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 815 | -221 | 1.271 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 492 | -108 | 1.218 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1070 | -339 | 1.316 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | -1563 | -2055 | -0.315 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 291 | -198 | 1.678 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3089 | 881 | 0.715 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2340 | 719 | 0.693 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 346 | -144 | 1.415 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 512 | -280 | 1.547 | |
ONNO | NO dimer | 2 | A1 | 239 | 409 | 169 | 0.586 | |
ONNO | NO dimer | 3 | A1 | 135 | 339 | 205 | 0.397 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 236 | 119 | 0.495 |
ONNO | NO dimer | 6 | B2 | 429 | 753 | 324 | 0.570 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 532 | -167 | 1.315 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 321 | -82 | 1.255 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 234 | -143 | 1.614 | |
SOH+ | Sulfur Monoxide, protonated | 2 | A' | 1150 | 893 | -257 | 1.288 |