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
B1B95/6-311G*
Calculated values were scaled by 0.9586.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 172 | 59 | 0.657 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 182 | -58 | 1.318 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 98 | -39 | 1.391 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 188 | -71 | 1.379 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 74 | -19 | 1.258 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 343 | 143 | 0.584 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.294 | |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 89 | 28 | 0.686 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -466 | -550 | -0.181 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 476 | -228 | 1.478 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 113 | -172 | 2.531 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 702 | -194 | 1.276 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 569 | -169 | 1.297 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 204 | -84 | 1.412 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 115 | -57 | 1.500 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 52 | -16 | 1.308 |
C3F8 | perfluoropropane | 9 | A1 | 151 | 107 | -44 | 1.408 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 208 | -68 | 1.326 | |
C3F8 | perfluoropropane | 19 | B1 | 219 | 171 | -48 | 1.284 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 42 | -68 | 2.627 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 405 | -1037 | 3.564 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 820 | -331 | 1.404 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3000 | 2729 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.663 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 54 | 27 | 0.496 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 170 | 111 | 0.346 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 152 | -41 | 1.273 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.202 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 155 | -99 | 1.637 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 57 | -18 | 1.320 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 74 | -166 | 3.238 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1017 | -374 | 1.367 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 303 | 100 | 0.671 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3476 | 876 | 0.748 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 252 | -76 | 1.300 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 73 | -89 | 2.218 | |
C3H6O | Oxetane | 18 | B1 | 90 | 57 | -33 | 1.569 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 661 | -2418 | 4.657 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.478 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.281 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.344 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -129 | -579 | -3.494 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 73 | -227 | 4.120 |
ZnO | zinc monoxide | 1 | Σ | 720 | 562 | -158 | 1.281 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 354 | -101 | 1.285 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 270 | -80 | 1.296 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.325 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 135 | -36 | 1.267 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 589 | -158 | 1.268 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 420 | -186 | 1.443 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 432 | 198 | 0.542 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 865 | -271 | 1.313 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 144 | -120 | 1.835 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 98 | -260 | 3.658 |
HCCN | cyanomethylene | 5 | Π | 129 | -229 | -358 | -0.563 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 300 | 110 | 0.633 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 277 | -83 | 1.298 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -96 | -498 | -4.192 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 658 | -1132 | 2.720 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 26 | -46 | 2.811 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 469 | -147 | 1.313 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 263 | -124 | 1.472 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 326 | -92 | 1.284 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 804 | -300 | 1.372 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 148 | 85 | 0.425 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 404 | 124 | 0.693 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 567 | 286 | 0.495 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 516 | 162 | 0.686 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1560 | -623 | 1.399 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2159 | 558 | 0.742 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 686 | -268 | 1.390 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 630 | -179 | 1.284 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 290 | -124 | 1.427 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 132 | -69 | 1.527 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 649 | -178 | 1.275 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 572 | -213 | 1.372 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 211 | -348 | 2.643 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 384 | -278 | 1.722 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 242 | -85 | 1.350 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 586 | 346 | 0.410 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.332 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 475 | -125 | 1.263 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1038 | -371 | 1.357 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 472 | 164 | 0.652 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 296 | -196 | 1.664 | |
H2OH2O | water dimer | 7 | A' | 143 | 212 | 69 | 0.675 | |
H2OH2O | water dimer | 11 | A" | 108 | 174 | 66 | 0.621 | |
H2OH2O | water dimer | 12 | A" | 88 | 44 | -44 | 1.994 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 260 | -115 | 1.442 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.363 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 592 | 277 | 0.532 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 243 | -246 | 2.009 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2970 | 762 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2254 | 633 | 0.719 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.480 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 502 | -291 | 1.580 | |
ONNO | NO dimer | 2 | A1 | 239 | 393 | 154 | 0.608 | |
ONNO | NO dimer | 3 | A1 | 135 | 322 | 188 | 0.417 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 238 | 121 | 0.492 |
ONNO | NO dimer | 6 | B2 | 429 | 715 | 285 | 0.601 |