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
M06-2X/6-31G**
Calculated values were scaled by 0.9504.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 297 | 97 | 0.673 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 206 | -83 | 1.403 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 134 | -38 | 1.283 | |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | -262 | -452 | -0.724 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.514 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.406 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2919 | 1458 | 0.501 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3000 | 2729 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 119 | -69 | 1.582 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 53 | 26 | 0.509 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 155 | 96 | 0.381 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -11 | -71 | -5.396 | |
KCN | Potassium cyanide | 3 | A' | 139 | 202 | 63 | 0.688 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 54 | -21 | 1.398 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1012 | -379 | 1.374 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 111 | 50 | 0.552 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 382 | 158 | 0.587 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 692 | -2387 | 4.452 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 182 | -77 | 1.425 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.335 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -81 | -531 | -5.575 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.696 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 338 | -118 | 1.349 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 130 | -41 | 1.311 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 589 | -158 | 1.269 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 411 | -117 | 1.284 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 322 | -284 | 1.883 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 397 | 163 | 0.589 |
HCCN | cyanomethylene | 5 | Π | 129 | -359 | -488 | -0.359 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 289 | 99 | 0.657 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -214 | -616 | -1.877 | |
HClO4 | perchloric acid | 12 | A" | 191 | 123 | -68 | 1.559 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 623 | -1168 | 2.873 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 124 | -41 | 1.331 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 910 | 296 | 0.675 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 336 | 129 | 0.616 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 692 | -412 | 1.596 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 186 | 77 | 0.585 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -69 | -265 | -2.859 | |
C3 | carbon trimer | 3 | Πu | 63 | 158 | 95 | 0.402 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 594 | 313 | 0.473 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 225 | -192 | 1.853 |
HSSSH | trisulfane | 5 | A' | 240 | 186 | -54 | 1.287 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 717 | -238 | 1.331 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 562 | -223 | 1.396 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 220 | -339 | 2.541 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.671 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 354 | 118 | 0.667 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 352 | -95 | 1.272 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 599 | 359 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.332 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 473 | -127 | 1.270 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1045 | -364 | 1.348 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 487 | 179 | 0.633 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 295 | -197 | 1.668 | |
H2OH2O | water dimer | 7 | A' | 143 | 231 | 88 | 0.619 | |
H2OH2O | water dimer | 8 | A' | 103 | 149 | 46 | 0.693 | |
H2OH2O | water dimer | 11 | A" | 108 | 238 | 130 | 0.453 | |
H2OH2O | water dimer | 12 | A" | 88 | 160 | 72 | 0.550 | |
F3- | trifluoride anion | 2 | Σu | 550 | 415 | -135 | 1.324 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 240 | -135 | 1.564 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 72 | 24 | 0.667 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.388 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 286 | -203 | 1.711 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2966 | 758 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2284 | 663 | 0.710 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 335 | -155 | 1.464 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 487 | -305 | 1.627 | |
ONNO | NO dimer | 2 | A1 | 239 | 425 | 185 | 0.564 | |
ONNO | NO dimer | 3 | A1 | 135 | 352 | 217 | 0.382 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 223 | 106 | 0.524 |
ONNO | NO dimer | 6 | B2 | 429 | 765 | 336 | 0.561 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 602 | 196 | 0.674 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 111 | -101 | 1.903 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 575 | 195 | 0.661 |