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
MP2=FULL/6-31G*
Calculated values were scaled by 0.9422.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 212 | 67 | 0.683 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 162 | 49 | 0.697 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 187 | -53 | 1.287 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 94 | -43 | 1.461 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 331 | 131 | 0.604 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 88 | 27 | 0.695 | |
C6H6 | Benzene | 8 | B2g | 703 | 498 | -205 | 1.411 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 316 | 102 | 0.678 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -87 | -171 | -0.964 |
C2H2 | Acetylene | 4 | Πg | 612 | 371 | -241 | 1.648 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3726 | 676 | 0.819 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2784 | 984 | 0.647 | |
CH3CCH | propyne | 9 | E | 633 | 494 | -139 | 1.281 | |
CH3CCH | propyne | 10 | E | 328 | 237 | -91 | 1.382 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -109 | -397 | -2.656 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 135 | -37 | 1.276 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 212 | -64 | 1.305 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 56 | -19 | 1.345 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 35 | -52 | 2.459 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 68 | -42 | 1.614 |
C13H10 | Fluorene | 29 | A2 | 566 | 388 | -178 | 1.459 | |
C10H8 | naphthalene | 27 | B2g | 770 | 418 | -352 | 1.843 | |
C10H8 | naphthalene | 28 | B2g | 461 | 117 | -344 | 3.946 | |
C9H8 | Indene | 40 | A" | 690 | 512 | -178 | 1.348 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 484 | -211 | 1.437 | |
C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 492 | -183 | 1.371 | |
C6H5CN | phenyl cyanide | 19 | B1 | 688 | 535 | -153 | 1.285 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 499 | -189 | 1.379 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 477 | -210 | 1.440 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 179 | -62 | 1.350 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.492 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 827 | -324 | 1.392 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3008 | 2737 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.753 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 151 | 92 | 0.390 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 489 | -196 | 1.401 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 265 | -128 | 1.481 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.769 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 174 | -80 | 1.460 |
CH2NN | diazomethane | 6 | B1 | 406 | -58 | -464 | -6.966 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 256 | -463 | 2.808 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | 113 | -92 | 1.816 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 649 | 241 | 0.629 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 121 | -119 | 1.990 |
C4H2 | Diacetylene | 7 | Πg | 482 | 331 | -151 | 1.455 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 441 | -189 | 1.428 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1020 | -371 | 1.363 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 69 | -21 | 1.303 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 511 | -174 | 1.339 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3421 | 821 | 0.760 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 771 | -213 | 1.277 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 58 | -104 | 2.780 | |
C3H6O | Oxetane | 18 | B1 | 90 | -85 | -175 | -1.059 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 112 | 51 | 0.543 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -326 | -550 | -0.688 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 512 | -180 | 1.352 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 477 | -195 | 1.408 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 671 | -2407 | 4.586 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.471 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 195 | -131 | 1.673 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.303 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 83 | -25 | 1.308 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2722 | 538 | 0.802 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.341 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -182 | -632 | -2.474 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 192 | -145 | 1.756 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 150 | -46 | 1.305 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 161 | -139 | 1.869 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 216 | 72 | 0.667 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 330 | -126 | 1.380 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 114 | -57 | 1.504 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1809 | 439 | 0.757 | |
CN | Cyano radical | 1 | Σ | 2042 | 2703 | 660 | 0.756 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2347 | 506 | 0.784 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 777 | 406 | 0.478 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 130 | -40 | 1.305 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 383 | -224 | 1.585 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 739 | 257 | 0.652 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 435 | 201 | 0.537 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 864 | -272 | 1.314 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 125 | -139 | 2.107 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 90 | -268 | 3.965 |
HCCN | cyanomethylene | 5 | Π | 129 | -525 | -654 | -0.245 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 303 | 113 | 0.628 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1017 | 314 | 0.691 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 267 | -93 | 1.346 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -232 | -634 | -1.735 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2654 | 459 | 0.827 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 136 | -197 | 2.451 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3736 | 1945 | 0.479 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1271 | -602 | 1.474 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3160 | 1310 | 0.585 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 339 | 132 | 0.610 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1245 | 415 | 0.667 | |
O3 | Ozone | 3 | B2 | 1042 | 2236 | 1194 | 0.466 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3670 | 1794 | 0.511 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2158 | 540 | 0.750 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1510 | 406 | 0.731 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 183 | -82 | 1.451 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 166 | 103 | 0.380 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 176 | 67 | 0.618 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 408 | 128 | 0.686 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 553 | -202 | 1.364 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 2659 | 2326 | 0.125 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2064 | 1062 | 0.485 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 58 | -53 | 1.909 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1450 | 417 | 0.713 | |
C3 | carbon trimer | 3 | Πu | 63 | 179 | 115 | 0.355 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 2196 | 1687 | 0.232 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 937 | 326 | 0.652 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1592 | -591 | 1.372 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2202 | 601 | 0.727 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 3834 | 2614 | 0.318 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 724 | -241 | 1.333 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2408 | 466 | 0.807 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1031 | 617 | 0.401 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 469 | 267 | 0.430 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 577 | -208 | 1.360 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 228 | -331 | 2.452 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 419 | -243 | 1.580 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 369 | 133 | 0.639 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 609 | 369 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.325 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1075 | -334 | 1.311 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 478 | 170 | 0.645 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 286 | -206 | 1.722 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2365 | 443 | 0.813 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 257 | -118 | 1.458 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 830 | -228 | 1.274 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 22 | -26 | 2.162 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.385 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 614 | 299 | 0.513 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2978 | 770 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2070 | 449 | 0.783 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 520 | -272 | 1.523 | |
ONNO | NO dimer | 2 | A1 | 239 | 346 | 107 | 0.691 | |
ONNO | NO dimer | 3 | A1 | 135 | 308 | 173 | 0.437 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 270 | 153 | 0.434 |
ZnCN | Zinc monocyanide | 3 | Π | 212 | -24 | -236 | -8.763 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 259 | -121 | 1.469 |