![]() |
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
PBE1PBE/6-31+G**
Calculated values were scaled by 0.9553.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 306 | 106 | 0.654 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 118 | -54 | 1.452 | |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 988 | 524 | 0.470 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 69 | -22 | 1.317 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.529 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.410 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2999 | 2728 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.710 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 24 | -36 | 2.451 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1008 | -383 | 1.380 | |
C3H6O | Oxetane | 18 | B1 | 90 | -21 | -111 | -4.312 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 153 | 92 | 0.398 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 675 | -2404 | 4.564 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 449 | 154 | 0.658 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.309 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.340 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 294 | -156 | 1.531 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 270 | -80 | 1.299 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.695 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.327 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 403 | 169 | 0.580 |
HCCN | cyanomethylene | 5 | Π | 129 | -264 | -393 | -0.489 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.640 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 224 | -178 | 1.793 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 680 | -1111 | 2.633 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 299 | 92 | 0.692 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 799 | -305 | 1.382 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 183 | 74 | 0.596 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 411 | 131 | 0.681 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 102 | -94 | 1.917 | |
C3 | carbon trimer | 3 | Πu | 63 | 140 | 76 | 0.454 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 581 | 300 | 0.484 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1563 | -620 | 1.397 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2162 | 561 | 0.740 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 752 | -203 | 1.270 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 643 | -184 | 1.286 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 572 | -213 | 1.372 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 200 | -359 | 2.791 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.642 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 343 | 107 | 0.687 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 258 | -69 | 1.267 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 601 | 361 | 0.399 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 772 | -264 | 1.343 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 474 | -126 | 1.265 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1032 | -377 | 1.365 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 484 | 176 | 0.636 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 294 | -198 | 1.675 | |
H2OH2O | water dimer | 8 | A' | 103 | 167 | 64 | 0.616 | |
H2OH2O | water dimer | 11 | A" | 108 | 177 | 69 | 0.610 | |
H2OH2O | water dimer | 12 | A" | 88 | 143 | 55 | 0.615 | |
F3- | trifluoride anion | 2 | Σu | 550 | 429 | -121 | 1.283 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 257 | -118 | 1.460 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 89 | 41 | 0.541 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.376 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 62 | -427 | 7.887 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2236 | 615 | 0.725 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.467 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 497 | -296 | 1.595 | |
ONNO | NO dimer | 2 | A1 | 239 | 399 | 160 | 0.599 | |
ONNO | NO dimer | 3 | A1 | 135 | 307 | 173 | 0.438 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 214 | 97 | 0.546 |
ONNO | NO dimer | 6 | B2 | 429 | 723 | 294 | 0.594 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 149 | 49 | 0.671 |