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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
HSEh1PBE/TZVP
Calculated values were scaled by 0.9601.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 309 | 109 | 0.647 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.274 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 116 | -56 | 1.484 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.509 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.406 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2996 | 2725 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.646 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.800 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1009 | -382 | 1.379 | |
C3H6O | Oxetane | 18 | B1 | 90 | 66 | -24 | 1.363 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 668 | -2411 | 4.607 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.316 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.334 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 222 | -228 | 2.025 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 548 | -174 | 1.317 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 262 | -88 | 1.335 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.690 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 348 | -108 | 1.311 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 592 | -155 | 1.263 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 394 | 160 | 0.593 |
HCCN | cyanomethylene | 5 | Π | 129 | -265 | -394 | -0.486 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.646 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 212 | -190 | 1.895 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 696 | -1095 | 2.575 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.519 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 792 | -312 | 1.395 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 89 | -23 | 1.255 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 111 | -86 | 1.776 | |
C3 | carbon trimer | 3 | Πu | 63 | 92 | 29 | 0.687 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 580 | 299 | 0.484 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1548 | -635 | 1.410 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2143 | 542 | 0.747 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 740 | -214 | 1.289 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 623 | -186 | 1.299 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 646 | -181 | 1.280 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 571 | -214 | 1.374 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 199 | -360 | 2.803 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 401 | -261 | 1.652 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 339 | 103 | 0.697 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 261 | -66 | 1.251 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 775 | -261 | 1.336 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 475 | -125 | 1.263 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1027 | -382 | 1.372 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 354 | -105 | 1.297 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 478 | 170 | 0.644 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 292 | -200 | 1.682 | |
H2OH2O | water dimer | 8 | A' | 103 | 154 | 51 | 0.667 | |
H2OH2O | water dimer | 12 | A" | 88 | 130 | 42 | 0.677 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 247 | -129 | 1.522 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.363 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 70 | -419 | 7.009 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2961 | 753 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2249 | 628 | 0.721 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 338 | -152 | 1.450 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 502 | -291 | 1.579 | |
ONNO | NO dimer | 2 | A1 | 239 | 394 | 155 | 0.608 | |
ONNO | NO dimer | 3 | A1 | 135 | 297 | 163 | 0.452 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 226 | 109 | 0.517 |
ONNO | NO dimer | 6 | B2 | 429 | 717 | 288 | 0.598 |