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
wB97X-D/6-311G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 356 | 156 | 0.561 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 87 | 26 | 0.700 | |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 89 | -56 | 1.635 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 500 | -204 | 1.409 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 122 | -163 | 2.345 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 739 | -157 | 1.213 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 609 | -129 | 1.213 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 127 | -45 | 1.350 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 100 | -22 | 1.215 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 436 | -1006 | 3.306 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 855 | -296 | 1.347 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3117 | 2846 | 0.087 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 28 | -32 | 2.171 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 62 | -13 | 1.200 |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 201 | -42 | 1.211 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1053 | -338 | 1.320 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1295 | 405 | 0.687 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 698 | -2381 | 4.413 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 774 | -222 | 1.287 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -82 | -532 | -5.501 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 285 | -65 | 1.227 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 614 | -133 | 1.217 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 470 | -136 | 1.290 |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 312 | 122 | 0.609 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -87 | -489 | -4.644 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 31 | -41 | 2.313 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 463 | -153 | 1.331 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 348 | -70 | 1.202 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 805 | -298 | 1.370 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 431 | 151 | 0.650 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 126 | -70 | 1.559 | |
C3 | carbon trimer | 3 | Πu | 63 | 92 | 28 | 0.690 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 603 | 322 | 0.466 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 579 | 225 | 0.612 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1620 | -563 | 1.347 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2242 | 641 | 0.714 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 704 | -251 | 1.356 | |
Br3- | tribromide anion | 2 | Σu | 214 | 152 | -62 | 1.410 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 661 | -148 | 1.224 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 610 | 370 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 819 | -217 | 1.265 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1093 | -316 | 1.289 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 498 | 190 | 0.618 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 313 | -179 | 1.572 | |
H2OH2O | water dimer | 6 | A' | 311 | 448 | 137 | 0.695 | |
H2OH2O | water dimer | 7 | A' | 143 | 231 | 88 | 0.619 | |
H2OH2O | water dimer | 8 | A' | 103 | 156 | 53 | 0.661 | |
H2OH2O | water dimer | 10 | A" | 523 | 747 | 224 | 0.700 | |
H2OH2O | water dimer | 11 | A" | 108 | 185 | 77 | 0.585 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 413 | -127 | 1.306 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 242 | -247 | 2.017 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3091 | 883 | 0.714 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2362 | 741 | 0.686 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 354 | -136 | 1.384 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 525 | -267 | 1.509 | |
ONNO | NO dimer | 2 | A1 | 239 | 419 | 179 | 0.572 | |
ONNO | NO dimer | 3 | A1 | 135 | 368 | 233 | 0.366 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 243 | 126 | 0.482 |
ONNO | NO dimer | 6 | B2 | 429 | 768 | 339 | 0.559 |