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/6-311G**
Calculated values were scaled by 0.9486.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.294 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 77 | -60 | 1.773 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 377 | 118 | 0.687 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 71 | -22 | 1.302 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 329 | 129 | 0.608 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 92 | 31 | 0.666 | |
C6H6 | Benzene | 8 | B2g | 703 | 391 | -312 | 1.798 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 333 | 119 | 0.643 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -126 | -210 | -0.666 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3663 | 613 | 0.833 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2755 | 955 | 0.653 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 473 | -231 | 1.489 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.461 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 701 | -195 | 1.279 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 576 | -162 | 1.282 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -236 | -525 | -1.223 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 134 | -38 | 1.282 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 54 | -21 | 1.381 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 38 | -72 | 2.862 |
C13H10 | Fluorene | 29 | A2 | 566 | 343 | -223 | 1.651 | |
C13H10 | Fluorene | 30 | A2 | 430 | 248 | -182 | 1.734 | |
C13H10 | Fluorene | 31 | A2 | 270 | 211 | -59 | 1.278 | |
C9H8 | Indene | 40 | A" | 690 | 498 | -192 | 1.387 | |
C9H8 | Indene | 41 | A" | 549 | 376 | -172 | 1.458 | |
C6H5CN | phenyl cyanide | 19 | B1 | 688 | 531 | -157 | 1.297 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 411 | -277 | 1.673 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 364 | -323 | 1.885 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 95 | -27 | 1.288 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 147 | -94 | 1.635 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 82 | -27 | 1.327 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.538 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.402 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2918 | 1457 | 0.501 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3004 | 2733 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.696 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 65 | 38 | 0.415 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 156 | 97 | 0.378 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 424 | -261 | 1.615 | |
C5H12 | Pentane | 23 | A2 | 131 | 91 | -40 | 1.441 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 73 | -320 | 5.353 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 146 | -47 | 1.320 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.658 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 182 | -72 | 1.398 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 340 | -379 | 2.115 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | 126 | -79 | 1.625 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 674 | 266 | 0.605 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 121 | -119 | 1.990 |
C4H2 | Diacetylene | 7 | Πg | 482 | 375 | -107 | 1.284 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1018 | -373 | 1.366 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 504 | -181 | 1.359 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 275 | -96 | 1.349 | |
C3H6O | Oxetane | 18 | B1 | 90 | -40 | -130 | -2.237 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -303 | -527 | -0.740 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 530 | -162 | 1.305 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 400 | -272 | 1.681 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 653 | -2426 | 4.713 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.473 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 188 | -71 | 1.375 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 65 | -43 | 1.653 | |
C6H8 | 1,4-Cyclohexadiene | 23 | B2g | 403 | 309 | -94 | 1.303 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2735 | 551 | 0.799 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 730 | -266 | 1.364 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -41 | -491 | -10.950 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 254 | -83 | 1.329 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 507 | -216 | 1.426 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 374 | 117 | 0.686 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 226 | -74 | 1.326 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.679 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 321 | -135 | 1.420 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 112 | -59 | 1.520 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1793 | 423 | 0.764 | |
CN | Cyano radical | 1 | Σ | 2042 | 2714 | 672 | 0.752 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2349 | 508 | 0.784 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 801 | 429 | 0.464 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 402 | -204 | 1.508 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 690 | 208 | 0.699 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 442 | 208 | 0.530 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 855 | -281 | 1.329 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 118 | -146 | 2.229 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 88 | -270 | 4.052 |
HCCN | cyanomethylene | 5 | Π | 129 | -463 | -592 | -0.279 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 306 | 116 | 0.620 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1019 | 316 | 0.690 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 261 | -99 | 1.382 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -169 | -571 | -2.378 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2655 | 460 | 0.827 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 177 | -156 | 1.878 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3289 | 1498 | 0.545 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1414 | -459 | 1.325 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3209 | 1359 | 0.577 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 233 | -127 | 1.544 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 129 | -73 | 1.567 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 34 | -38 | 2.114 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 59 | -61 | 2.036 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 300 | -88 | 1.293 | |
O3 | Ozone | 3 | B2 | 1042 | 2156 | 1114 | 0.483 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3353 | 1477 | 0.560 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2381 | 763 | 0.680 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1517 | 413 | 0.728 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 196 | -69 | 1.351 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 164 | 101 | 0.383 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 157 | 48 | 0.693 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 588 | -167 | 1.283 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 870 | 537 | 0.382 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1823 | 821 | 0.549 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 58 | -53 | 1.912 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2333 | 1300 | 0.443 | |
C3 | carbon trimer | 3 | Πu | 63 | 173 | 110 | 0.366 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 1087 | 578 | 0.468 | |
ClNO2 | Nitryl chloride | 3 | A1 | 364 | 280 | -84 | 1.300 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1605 | -578 | 1.360 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2221 | 620 | 0.721 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 3549 | 2329 | 0.344 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 745 | -220 | 1.295 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 634 | -175 | 1.277 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2408 | 466 | 0.807 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1058 | 645 | 0.391 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 488 | 286 | 0.413 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 566 | -219 | 1.386 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 222 | -337 | 2.515 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 400 | -262 | 1.656 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 350 | 114 | 0.675 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 586 | 346 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 769 | -267 | 1.348 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 467 | -133 | 1.286 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1042 | -367 | 1.352 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 460 | 152 | 0.670 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 288 | -204 | 1.708 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2354 | 433 | 0.816 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 261 | -114 | 1.435 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 827 | -231 | 1.280 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 29 | -19 | 1.641 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 248 | -71 | 1.286 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 399 | -141 | 1.354 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 599 | 284 | 0.526 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2966 | 758 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2074 | 453 | 0.782 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 532 | -260 | 1.488 | |
ONNO | NO dimer | 3 | A1 | 135 | 297 | 163 | 0.452 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 265 | 148 | 0.442 |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 292 | -85 | 1.289 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 221 | -159 | 1.722 |