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
B1B95/6-31G*
Calculated values were scaled by 0.9493.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 170 | 57 | 0.663 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 181 | -59 | 1.324 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 100 | -37 | 1.367 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 165 | -94 | 1.566 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 331 | 131 | 0.603 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 88 | 27 | 0.696 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -447 | -531 | -0.188 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 135 | -154 | 2.136 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 113 | -59 | 1.516 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 129 | -37 | 1.282 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 41 | -27 | 1.648 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 195 | -81 | 1.412 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 80 | -56 | 1.704 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 49 | -61 | 2.254 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 400 | -1042 | 3.604 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.410 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2994 | 2723 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.685 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 165 | 106 | 0.358 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 228 | -61 | 1.269 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 20 | -40 | 3.018 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 105 | -30 | 1.288 |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 149 | -105 | 1.704 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 50 | -25 | 1.486 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 497 | -222 | 1.448 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 102 | -138 | 2.353 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1014 | -377 | 1.371 | |
C6H4 | Benzyne | 24 | B2 | 472 | 370 | -102 | 1.276 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 295 | 92 | 0.688 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3450 | 850 | 0.754 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 252 | -76 | 1.303 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 70 | -92 | 2.329 | |
C3H6O | Oxetane | 18 | B1 | 90 | 10 | -80 | 9.216 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 114 | 53 | 0.537 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 669 | -2410 | 4.603 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 282 | 145 | 0.486 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.308 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.343 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -146 | -596 | -3.090 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 276 | -74 | 1.269 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 210 | 66 | 0.684 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 341 | -115 | 1.337 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 588 | -159 | 1.270 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 403 | -203 | 1.505 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 439 | 205 | 0.533 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 863 | -273 | 1.316 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 145 | -119 | 1.824 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 98 | -260 | 3.672 |
HCCN | cyanomethylene | 5 | Π | 129 | -254 | -383 | -0.507 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.643 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.282 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -74 | -476 | -5.439 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 706 | -1085 | 2.536 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 336 | 129 | 0.615 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 798 | -306 | 1.384 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 145 | 82 | 0.436 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 172 | 63 | 0.634 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 409 | 129 | 0.685 | |
C3 | carbon trimer | 3 | Πu | 63 | 138 | 75 | 0.458 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 574 | 293 | 0.490 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1564 | -619 | 1.396 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2164 | 563 | 0.740 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 149 | -41 | 1.272 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 491 | -142 | 1.288 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 651 | -176 | 1.271 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 568 | -217 | 1.381 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 210 | -349 | 2.660 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 385 | -277 | 1.720 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 590 | 350 | 0.407 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 771 | -265 | 1.344 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 474 | -126 | 1.267 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1045 | -364 | 1.348 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.634 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 294 | -198 | 1.676 | |
H2OH2O | water dimer | 7 | A' | 143 | 211 | 68 | 0.679 | |
H2OH2O | water dimer | 11 | A" | 108 | 164 | 56 | 0.658 | |
H2OH2O | water dimer | 12 | A" | 88 | 69 | -19 | 1.274 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 254 | -121 | 1.478 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 388 | -152 | 1.392 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 585 | 270 | 0.538 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 286 | -203 | 1.708 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2970 | 762 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2238 | 617 | 0.724 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 323 | -167 | 1.515 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -301 | 1.611 | |
ONNO | NO dimer | 2 | A1 | 239 | 388 | 148 | 0.617 | |
ONNO | NO dimer | 3 | A1 | 135 | 328 | 193 | 0.410 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 228 | 111 | 0.513 |
ONNO | NO dimer | 6 | B2 | 429 | 711 | 282 | 0.604 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 68 | -144 | 3.122 |