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
HSEh1PBE/6-31G**
Calculated values were scaled by 0.9543.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 324 | 124 | 0.617 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 194 | -95 | 1.487 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 119 | -53 | 1.446 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.532 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.408 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3000 | 2729 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.676 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 168 | 109 | 0.350 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 21 | -39 | 2.852 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 58 | -17 | 1.288 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1016 | -375 | 1.369 | |
C3H6O | Oxetane | 18 | B1 | 90 | 33 | -57 | 2.713 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 115 | 54 | 0.532 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 671 | -2408 | 4.588 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 201 | -58 | 1.291 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 747 | -249 | 1.332 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 24 | -426 | 18.888 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.695 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.329 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 593 | -154 | 1.260 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 452 | -155 | 1.342 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 414 | 180 | 0.565 |
HCCN | cyanomethylene | 5 | Π | 129 | -287 | -416 | -0.450 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.640 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 148 | -254 | 2.713 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 688 | -1103 | 2.602 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 338 | 131 | 0.612 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 801 | -303 | 1.378 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 173 | 64 | 0.628 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.692 | |
C3 | carbon trimer | 3 | Πu | 63 | 136 | 73 | 0.466 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 579 | 298 | 0.485 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1555 | -628 | 1.404 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2152 | 551 | 0.744 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 757 | -197 | 1.261 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 643 | -184 | 1.285 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 570 | -215 | 1.376 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 197 | -362 | 2.832 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 402 | -260 | 1.648 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 341 | 105 | 0.691 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 602 | 362 | 0.399 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.341 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 473 | -127 | 1.268 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1034 | -375 | 1.363 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 485 | 177 | 0.635 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 292 | -200 | 1.686 | |
H2OH2O | water dimer | 7 | A' | 143 | 220 | 77 | 0.650 | |
H2OH2O | water dimer | 8 | A' | 103 | 149 | 46 | 0.693 | |
H2OH2O | water dimer | 11 | A" | 108 | 168 | 60 | 0.644 | |
H2OH2O | water dimer | 12 | A" | 88 | 63 | -25 | 1.403 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -124 | 1.491 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 88 | 40 | 0.544 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.381 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 49 | -440 | 9.932 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2966 | 758 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2242 | 621 | 0.723 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 329 | -161 | 1.492 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 496 | -296 | 1.596 | |
ONNO | NO dimer | 2 | A1 | 239 | 395 | 156 | 0.606 | |
ONNO | NO dimer | 3 | A1 | 135 | 322 | 187 | 0.418 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 234 | 117 | 0.499 |
ONNO | NO dimer | 6 | B2 | 429 | 718 | 289 | 0.597 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 59 | -153 | 3.606 |