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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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 0.947.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 70 | -75 | 2.085 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 168 | 55 | 0.671 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 188 | -52 | 1.276 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 105 | -32 | 1.309 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 94 | -32 | 1.347 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 196 | -62 | 1.318 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | -87 | -180 | -1.066 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 299 | 99 | 0.669 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 93 | 32 | 0.656 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -247 | -331 | -0.340 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 142 | -147 | 2.033 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.316 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 109 | -57 | 1.529 |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | -251 | -441 | -0.758 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 210 | -66 | 1.317 | |
CH3COCH2CH3 | 2-Butanone | 32 | torsion | A" | 106 | 65 | -41 | 1.623 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -93 | -180 | -0.937 |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 102 | -34 | 1.331 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -86 | -196 | -1.280 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.525 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.405 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2918 | 1457 | 0.501 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2995 | 2724 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 120 | -68 | 1.567 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 55 | 28 | 0.495 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 152 | 93 | 0.388 | |
C2F4 | Tetrafluoroethylene | 1 | Ag | 1872 | 1435 | -437 | 1.305 | |
C2F4 | Tetrafluoroethylene | 2 | Ag | 778 | 428 | -350 | 1.819 | |
C2F4 | Tetrafluoroethylene | 4 | torsion | Au | 190 | 277 | 87 | 0.685 |
C2F4 | Tetrafluoroethylene | 5 | B1u | 1186 | 761 | -425 | 1.559 | |
C2F4 | Tetrafluoroethylene | 6 | B1u | 558 | 360 | -198 | 1.550 | |
C2F4 | Tetrafluoroethylene | 8 | B2u | 1337 | 695 | -642 | 1.923 | |
C2F4 | Tetrafluoroethylene | 10 | B3g | 1340 | 810 | -530 | 1.654 | |
C2F4 | Tetrafluoroethylene | 11 | B3g | 551 | 387 | -164 | 1.424 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -11 | -71 | -5.416 | |
C2Cl4 | Tetrachloroethylene | 2 | Ag | 447 | 648 | 201 | 0.690 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | -198 | -308 | -0.556 | |
C2Cl4 | Tetrachloroethylene | 5 | B1u | 777 | 1155 | 378 | 0.673 | |
C2Cl4 | Tetrachloroethylene | 7 | B2g | 512 | 390 | -122 | 1.312 | |
C2Cl4 | Tetrachloroethylene | 8 | B2u | 908 | 1596 | 688 | 0.569 | |
C2Cl4 | Tetrachloroethylene | 9 | B2u | 176 | -65 | -241 | -2.705 | |
C2Cl4 | Tetrachloroethylene | 10 | B3g | 1000 | 1661 | 661 | 0.602 | |
C2Cl4 | Tetrachloroethylene | 12 | B3u | 288 | -455 | -743 | -0.633 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 146 | -108 | 1.736 |
KCN | Potassium cyanide | 3 | A' | 139 | 201 | 62 | 0.691 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 54 | -21 | 1.383 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 525 | -194 | 1.370 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 603 | 195 | 0.677 |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 69 | 21 | 0.699 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 157 | -83 | 1.529 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1012 | -379 | 1.374 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 321 | 118 | 0.633 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3439 | 839 | 0.756 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.458 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 110 | 49 | 0.554 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 384 | 160 | 0.583 |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | 71 | -52 | 1.729 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 689 | -2390 | 4.467 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 282 | 145 | 0.486 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 75 | -27 | 1.359 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 75 | -27 | 1.359 |
CH3F | Methyl fluoride | 5 | E | 1467 | 2995 | 1528 | 0.490 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 178 | -81 | 1.456 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 89 | -28 | 1.309 |
CH3SSCH3 | Disulfide, dimethyl | 24 | B | 134 | 193 | 59 | 0.694 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.341 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -144 | -594 | -3.126 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 192 | -108 | 1.562 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 206 | 62 | 0.698 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 336 | -120 | 1.356 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 132 | -39 | 1.298 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 586 | -161 | 1.274 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 414 | -114 | 1.275 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 900 | 350 | 0.611 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 97 | -73 | 1.755 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 300 | -307 | 2.023 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 696 | 214 | 0.692 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 406 | 172 | 0.577 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 862 | -274 | 1.318 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 111 | -153 | 2.371 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 63 | -295 | 5.642 |
HCCN | cyanomethylene | 5 | Π | 129 | -369 | -498 | -0.349 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 288 | 98 | 0.660 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 277 | -83 | 1.300 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -243 | -645 | -1.657 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 163 | -70 | 1.428 | |
HClO4 | perchloric acid | 12 | A" | 191 | 145 | -46 | 1.320 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 621 | -1170 | 2.884 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 124 | -41 | 1.336 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 907 | 293 | 0.677 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 335 | 128 | 0.618 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 689 | -415 | 1.602 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 140 | 77 | 0.448 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 186 | 77 | 0.587 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -68 | -265 | -2.869 | |
C3 | carbon trimer | 3 | Πu | 63 | 157 | 94 | 0.403 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 198 | -219 | 2.103 |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1561 | -622 | 1.398 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2160 | 559 | 0.741 | |
HSSSH | trisulfane | 5 | A' | 240 | 186 | -54 | 1.290 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 178 | -236 | 2.328 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 103 | -98 | 1.956 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 560 | -225 | 1.403 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 220 | -339 | 2.535 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 390 | -272 | 1.699 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 352 | 116 | 0.670 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 771 | -265 | 1.343 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 473 | -127 | 1.268 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1052 | -357 | 1.340 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 485 | 177 | 0.635 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 294 | -198 | 1.674 | |
H2OH2O | water dimer | 6 | A' | 311 | 504 | 193 | 0.617 | |
H2OH2O | water dimer | 7 | A' | 143 | 263 | 120 | 0.544 | |
H2OH2O | water dimer | 11 | A" | 108 | 265 | 157 | 0.408 | |
F3- | trifluoride anion | 2 | Σu | 550 | 414 | -136 | 1.329 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 231 | -145 | 1.627 | |
H3+ | hydrogen trimer cation | 2 | E' | 2521 | 3251 | 730 | 0.776 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 72 | 24 | 0.669 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.394 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 573 | 258 | 0.550 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 377 | -112 | 1.296 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2973 | 765 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2276 | 655 | 0.712 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.467 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 485 | -307 | 1.633 | |
ONNO | NO dimer | 2 | A1 | 239 | 423 | 184 | 0.566 | |
ONNO | NO dimer | 3 | A1 | 135 | 351 | 216 | 0.384 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 222 | 105 | 0.526 |
ONNO | NO dimer | 6 | B2 | 429 | 763 | 333 | 0.563 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 600 | 194 | 0.677 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 111 | -101 | 1.909 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 573 | 193 | 0.663 |