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
MP2/6-311G**
Calculated values were scaled by 0.9502.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.295 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 77 | -60 | 1.779 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 383 | 124 | 0.676 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 71 | -22 | 1.307 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 329 | 129 | 0.608 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 91 | 30 | 0.672 | |
C6H6 | Benzene | 8 | B2g | 703 | 374 | -329 | 1.881 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 332 | 118 | 0.645 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -111 | -195 | -0.760 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3679 | 629 | 0.829 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2759 | 959 | 0.652 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 474 | -230 | 1.485 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.455 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 703 | -193 | 1.274 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 576 | -162 | 1.280 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -249 | -538 | -1.158 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 134 | -38 | 1.285 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 55 | -20 | 1.368 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 37 | -73 | 2.939 |
C13H10 | Fluorene | 29 | A2 | 566 | 338 | -228 | 1.677 | |
C13H10 | Fluorene | 30 | A2 | 430 | 242 | -188 | 1.780 | |
C13H10 | Fluorene | 31 | A2 | 270 | 168 | -102 | 1.609 | |
C9H8 | Indene | 40 | A" | 690 | 494 | -196 | 1.398 | |
C9H8 | Indene | 41 | A" | 549 | 366 | -182 | 1.498 | |
C6H5CN | phenyl cyanide | 19 | B1 | 688 | 524 | -164 | 1.313 | |
C6H5CN | phenyl cyanide | 20 | B1 | 542 | 428 | -114 | 1.265 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 409 | -279 | 1.684 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 312 | -375 | 2.203 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 94 | -28 | 1.294 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 143 | -98 | 1.686 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 81 | -27 | 1.335 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.543 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 820 | -331 | 1.403 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2917 | 1456 | 0.501 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3003 | 2732 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.693 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 65 | 38 | 0.413 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 156 | 97 | 0.379 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 419 | -265 | 1.632 | |
C6H5Cl | chlorobenzene | 19 | B1 | 467 | 347 | -120 | 1.345 | |
C5H12 | Pentane | 23 | A2 | 131 | 91 | -40 | 1.445 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 22 | -371 | 17.926 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 146 | -47 | 1.322 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.673 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 181 | -73 | 1.407 |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 332 | -89 | 1.269 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 318 | -401 | 2.263 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | 111 | -94 | 1.844 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 681 | 273 | 0.599 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 120 | -120 | 2.006 |
C4H2 | Diacetylene | 7 | Πg | 482 | 205 | -277 | 2.356 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1016 | -375 | 1.369 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 499 | -186 | 1.373 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 258 | -113 | 1.436 | |
C3H6O | Oxetane | 18 | B1 | 90 | -44 | -133 | -2.063 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 36 | -25 | 1.697 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -322 | -546 | -0.697 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 521 | -171 | 1.329 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 396 | -276 | 1.696 | |
C6H4Cl2 | 1,3-dichlorobenzene | 19 | B1 | 433 | 307 | -126 | 1.412 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 652 | -2427 | 4.725 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.473 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 225 | -70 | 1.314 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 217 | -109 | 1.499 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 188 | -71 | 1.376 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 64 | -44 | 1.696 | |
C6H8 | 1,4-Cyclohexadiene | 23 | B2g | 403 | 307 | -96 | 1.311 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2738 | 555 | 0.798 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 729 | -267 | 1.366 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -84 | -534 | -5.354 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 222 | -115 | 1.517 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 506 | -216 | 1.427 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 210 | -90 | 1.426 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.679 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 321 | -135 | 1.422 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 111 | -60 | 1.534 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1794 | 424 | 0.764 | |
CN | Cyano radical | 1 | Σ | 2042 | 2715 | 672 | 0.752 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2348 | 507 | 0.784 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 796 | 424 | 0.467 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 397 | -209 | 1.528 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 698 | 216 | 0.690 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 443 | 209 | 0.528 |
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 | 117 | -147 | 2.248 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 88 | -270 | 4.067 |
HCCN | cyanomethylene | 5 | Π | 129 | -477 | -606 | -0.270 | |
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 | 259 | -101 | 1.392 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -195 | -597 | -2.064 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2656 | 461 | 0.827 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3288 | 1497 | 0.545 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1407 | -466 | 1.331 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3209 | 1359 | 0.577 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 233 | -127 | 1.547 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 127 | -75 | 1.586 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 34 | -38 | 2.133 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 60 | -60 | 1.994 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 300 | -87 | 1.290 | |
O3 | Ozone | 3 | B2 | 1042 | 2168 | 1126 | 0.481 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3383 | 1507 | 0.555 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2326 | 708 | 0.696 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1514 | 410 | 0.729 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 196 | -69 | 1.352 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 164 | 101 | 0.384 |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 1175 | 842 | 0.283 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1823 | 821 | 0.549 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 61 | -50 | 1.825 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2331 | 1298 | 0.443 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 146 | -50 | 1.346 | |
C3 | carbon trimer | 3 | Πu | 63 | 164 | 101 | 0.387 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 1130 | 621 | 0.450 | |
ClNO2 | Nitryl chloride | 3 | A1 | 364 | 278 | -86 | 1.309 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1604 | -579 | 1.361 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2219 | 618 | 0.722 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 3579 | 2359 | 0.341 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 745 | -220 | 1.295 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2414 | 472 | 0.805 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1057 | 644 | 0.391 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 488 | 287 | 0.413 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 562 | -223 | 1.397 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 222 | -337 | 2.520 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 398 | -264 | 1.665 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 348 | 112 | 0.678 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 586 | 346 | 0.410 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.349 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 464 | -136 | 1.294 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1044 | -365 | 1.349 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 459 | 151 | 0.670 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 288 | -204 | 1.707 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2358 | 437 | 0.815 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 262 | -113 | 1.432 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 818 | -240 | 1.293 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 27 | -21 | 1.780 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 248 | -71 | 1.288 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 399 | -141 | 1.355 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 597 | 282 | 0.527 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2966 | 758 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2070 | 449 | 0.783 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 534 | -259 | 1.485 | |
ONNO | NO dimer | 3 | A1 | 135 | 297 | 162 | 0.454 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 264 | 147 | 0.442 |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 292 | -85 | 1.290 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 219 | -161 | 1.733 |