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/CEP-31G*
Calculated values were scaled by 0.9494.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 164 | 51 | 0.689 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 184 | -56 | 1.306 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 88 | -49 | 1.556 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 70 | -23 | 1.320 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 325 | 125 | 0.616 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 199 | -63 | 1.314 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 307 | 93 | 0.697 |
C2H4 | Ethylene | 7 | B2g | 940 | 730 | -210 | 1.288 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 208 | 124 | 0.405 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3903 | 853 | 0.781 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2827 | 1027 | 0.637 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -224 | -512 | -1.291 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 129 | -43 | 1.328 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 214 | -62 | 1.292 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 59 | -16 | 1.278 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 50 | -60 | 2.188 |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 546 | -149 | 1.273 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 405 | -1037 | 3.561 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.402 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2931 | 1470 | 0.498 | |
CH3CH2CH2CH3 | Butane | 34 | Bu | 1009 | 3015 | 2006 | 0.335 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 102 | -86 | 1.846 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 48 | 21 | 0.566 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 151 | 92 | 0.391 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 130 | -37 | 1.288 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 201 | -192 | 1.952 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 35 | -25 | 1.727 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 187 | -67 | 1.355 |
C5H8 | Spiropentane | 8 | A2 | 919 | 721 | -198 | 1.275 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 540 | -179 | 1.331 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 711 | 303 | 0.574 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 119 | -121 | 2.021 |
CH(CN)3 | tricyanomethane | 12 | E | 149 | 116 | -33 | 1.283 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 998 | -393 | 1.393 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 53 | -37 | 1.688 | |
CH2CO | Ketene | 6 | B1 | 528 | 316 | -212 | 1.670 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3435 | 835 | 0.757 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 251 | -77 | 1.307 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 772 | -212 | 1.274 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 194 | -121 | 1.621 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 25 | -137 | 6.363 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 173 | -198 | 2.144 | |
C3H6O | Oxetane | 18 | B1 | 90 | -34 | -124 | -2.642 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 182 | 121 | 0.334 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -343 | -567 | -0.653 |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 283 | 146 | 0.484 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 78 | -24 | 1.301 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 78 | -24 | 1.301 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 193 | -66 | 1.339 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 92 | -25 | 1.270 |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2766 | 582 | 0.790 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 718 | -278 | 1.387 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -169 | -619 | -2.657 | |
CH2CHSH | Ethenethiol | 13 | A" | 972 | 758 | -214 | 1.282 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 262 | -75 | 1.286 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 381 | 124 | 0.674 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 276 | -74 | 1.268 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.675 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 329 | -127 | 1.386 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 128 | -43 | 1.332 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1799 | 429 | 0.762 | |
CN | Cyano radical | 1 | Σ | 2042 | 2634 | 592 | 0.775 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 789 | 417 | 0.471 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 804 | 254 | 0.684 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 403 | -204 | 1.506 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 756 | 274 | 0.638 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 435 | 201 | 0.538 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 853 | -283 | 1.331 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 148 | -116 | 1.785 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 105 | -253 | 3.409 |
HCCN | cyanomethylene | 5 | Π | 129 | -546 | -674 | -0.236 | |
CCl3 | Trichloromethyl radical | 2 | A1 | 251 | 362 | 111 | 0.693 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
CH2CHO | Vinyloxy radical | 12 | torsion | A" | 404 | 317 | -87 | 1.276 |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 270 | -90 | 1.332 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -323 | -725 | -1.244 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2630 | 435 | 0.835 | |
HNC+ | hydrogen isocyanide cation | 3 | Π | 578 | 844 | 267 | 0.684 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3271 | 1480 | 0.548 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1226 | -647 | 1.528 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3203 | 1353 | 0.578 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 652 | -198 | 1.303 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1326 | 495 | 0.626 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 4984 | 2073 | 0.584 | |
O3 | Ozone | 3 | B2 | 1042 | 2343 | 1300 | 0.445 | |
NO | Nitric oxide | 1 | Σ | 1876 | 4210 | 2334 | 0.446 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2035 | 417 | 0.795 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1514 | 410 | 0.729 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 179 | -86 | 1.484 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 154 | 91 | 0.410 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 245 | 136 | 0.444 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 510422 | 510089 | 0.001 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2262 | 1229 | 0.457 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -237 | -433 | -0.829 | |
C3 | carbon trimer | 3 | Πu | 63 | 295 | 232 | 0.215 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 3136 | 2627 | 0.162 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 116 | -72 | 1.616 |
C4 | Carbon tetramer | 4 | Πg | 323 | 555 | 232 | 0.582 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1554 | -629 | 1.405 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2150 | 549 | 0.745 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 5350 | 4130 | 0.228 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 634 | -331 | 1.522 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2441 | 498 | 0.796 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1025 | 611 | 0.404 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 462 | 261 | 0.436 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 569 | -216 | 1.380 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 238 | -321 | 2.349 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 413 | -249 | 1.601 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 373 | 137 | 0.633 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 289 | -77 | 1.264 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 352 | -95 | 1.270 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 607 | 367 | 0.396 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 751 | -285 | 1.380 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.297 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1049 | -360 | 1.343 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 480 | 172 | 0.642 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 283 | -209 | 1.739 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2412 | 490 | 0.797 | |
H2OH2O | water dimer | 8 | A' | 103 | 165 | 62 | 0.626 | |
H2OH2O | water dimer | 11 | A" | 108 | 161 | 53 | 0.671 | |
H2OH2O | water dimer | 12 | A" | 88 | 139 | 51 | 0.635 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 258 | -118 | 1.456 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 26 | -22 | 1.852 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 249 | -70 | 1.279 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 323 | -89 | 1.276 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 385 | -155 | 1.404 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2989 | 781 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2041 | 420 | 0.794 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 510 | -283 | 1.555 | |
ONNO | NO dimer | 3 | A1 | 135 | 286 | 152 | 0.470 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 264 | 147 | 0.443 |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 44 | -56 | 2.251 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 293 | -87 | 1.297 |