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
B3LYP/6-311G**
Calculated values were scaled by 0.9668.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 178 | 65 | 0.633 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.287 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 97 | -40 | 1.414 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 101 | -25 | 1.252 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 190 | -69 | 1.363 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 318 | 118 | 0.629 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.294 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -472 | -556 | -0.178 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 458 | -246 | 1.537 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 112 | -173 | 2.541 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 698 | -198 | 1.283 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 532 | -206 | 1.388 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 213 | -76 | 1.354 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 113 | -59 | 1.527 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 52 | -16 | 1.297 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 216 | -60 | 1.277 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 38 | -72 | 2.867 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 53 | -13 | 1.250 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.244 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.519 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 811 | -340 | 1.419 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2983 | 2712 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.655 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 58 | 31 | 0.462 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 166 | 107 | 0.356 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 104 | -26 | 1.251 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.305 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 135 | -119 | 1.875 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 60 | -15 | 1.257 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 97 | -143 | 2.480 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 993 | -398 | 1.400 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 299 | 96 | 0.679 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3471 | 871 | 0.749 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 262 | -66 | 1.253 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 69 | -93 | 2.353 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 662 | -2417 | 4.650 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 201 | -58 | 1.290 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 739 | -257 | 1.348 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 116 | -334 | 3.896 | |
ZnO | zinc monoxide | 1 | Σ | 720 | 544 | -176 | 1.323 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 337 | -117 | 1.348 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 269 | -81 | 1.300 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 210 | 66 | 0.687 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 349 | -107 | 1.306 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 570 | -177 | 1.310 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 293 | -79 | 1.270 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 134 | -36 | 1.270 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 424 | 190 | 0.552 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 864 | -272 | 1.315 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 148 | -116 | 1.787 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 100 | -258 | 3.597 |
HCCN | cyanomethylene | 5 | Π | 129 | -168 | -297 | -0.767 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.642 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.283 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 139 | -263 | 2.885 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 694 | -1097 | 2.582 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 22 | -50 | 3.310 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 84 | -36 | 1.422 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 436 | -180 | 1.412 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 249 | -139 | 1.559 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 309 | -109 | 1.351 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 791 | -313 | 1.396 | |
S8 | Octasulfur | 3 | B1 | 411 | 321 | -90 | 1.281 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 145 | 82 | 0.436 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 300 | -87 | 1.290 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 85 | -112 | 2.316 | |
C3 | carbon trimer | 3 | Πu | 63 | 104 | 41 | 0.607 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 544 | 263 | 0.516 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1567 | -616 | 1.393 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2168 | 567 | 0.739 | |
HSSSH | trisulfane | 5 | A' | 240 | 189 | -51 | 1.268 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 754 | -200 | 1.265 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 622 | -187 | 1.301 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 280 | -133 | 1.476 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 129 | -73 | 1.563 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 653 | -174 | 1.267 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 538 | -247 | 1.460 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 208 | -351 | 2.687 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.644 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 344 | 108 | 0.687 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 246 | -81 | 1.330 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 604 | 364 | 0.397 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 780 | -256 | 1.328 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 456 | -144 | 1.317 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1048 | -361 | 1.345 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 447 | 139 | 0.689 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 282 | -210 | 1.747 | |
H2OH2O | water dimer | 11 | A" | 108 | 170 | 62 | 0.634 | |
H2OH2O | water dimer | 12 | A" | 88 | -19 | -107 | -4.578 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 244 | -131 | 1.535 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.382 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 350 | -95 | 1.272 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 579 | 264 | 0.544 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 231 | -258 | 2.121 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2958 | 750 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2232 | 611 | 0.726 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 338 | -152 | 1.449 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -293 | 1.588 | |
ONNO | NO dimer | 2 | A1 | 239 | 391 | 152 | 0.612 | |
ONNO | NO dimer | 3 | A1 | 135 | 294 | 159 | 0.458 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 241 | 124 | 0.486 |
ONNO | NO dimer | 6 | B2 | 429 | 689 | 260 | 0.623 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 318 | -88 | 1.275 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 189 | -81 | 1.431 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 409 | -105 | 1.257 |