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
MP4/6-31G*
Calculated values were scaled by 0.9548.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 207 | 62 | 0.699 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 335 | 135 | 0.598 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 56 | -21 | 1.378 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -164 | -248 | -0.512 |
C2H2 | Acetylene | 4 | Πg | 612 | 299 | -313 | 2.049 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3547 | 497 | 0.860 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2741 | 941 | 0.657 | |
CH3CCH | propyne | 9 | E | 633 | 470 | -163 | 1.346 | |
CH3CCH | propyne | 10 | E | 328 | 198 | -130 | 1.654 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -191 | -480 | -1.509 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 126 | -46 | 1.363 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 123 | -43 | 1.355 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 50 | -60 | 2.193 |
C10H8 | naphthalene | 27 | B2g | 770 | 418 | -352 | 1.844 | |
C10H8 | naphthalene | 28 | B2g | 461 | 248 | -213 | 1.857 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 482 | -205 | 1.426 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 172 | -69 | 1.400 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 84 | -24 | 1.285 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.491 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 826 | -325 | 1.394 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2991 | 2720 | 0.091 | |
CHCCH2CH3 | 1-Butyne | 22 | A" | 630 | 476 | -154 | 1.324 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -82 | 1.767 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 8 | -19 | 3.213 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 143 | 84 | 0.411 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 132 | -35 | 1.270 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 212 | -181 | 1.851 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 29 | -31 | 2.095 | |
CH2NN | diazomethane | 6 | B1 | 406 | 207 | -199 | 1.960 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 673 | 265 | 0.606 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 112 | -128 | 2.137 |
C4H2 | Diacetylene | 7 | Πg | 482 | -107 | -589 | -4.522 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 397 | -233 | 1.589 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1017 | -374 | 1.368 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 686 | -1366 | 2.992 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 538 | -492 | 1.915 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 366 | -215 | 1.587 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 64 | -26 | 1.407 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 504 | -181 | 1.358 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1046 | -1969 | 2.881 | |
CH2CCH2 | allene | 8 | E | 3086 | 1443 | -1643 | 2.138 | |
C3H6O | Oxetane | 18 | B1 | 90 | -79 | -169 | -1.132 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 96 | 35 | 0.635 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -436 | -660 | -0.514 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 489 | -203 | 1.415 | |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 256 | -416 | 2.629 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 661 | -2418 | 4.656 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.479 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 78 | -24 | 1.301 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 78 | -24 | 1.301 |
HCCCl | Chloroacetylene | 4 | Π | 604 | 471 | -133 | 1.282 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 124 | -202 | 2.619 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.338 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2628 | 444 | 0.831 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.343 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 66 | -204 | 4.067 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -183 | -633 | -2.458 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 221 | -61 | 1.275 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 164 | -173 | 2.059 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 575 | -860 | 2.497 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 1353 | 630 | 0.534 | |
MgO | magnesium oxide | 1 | Σ | 775 | 1173 | 398 | 0.661 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 140 | -55 | 1.394 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 89 | -211 | 3.390 |
ZnO | zinc monoxide | 1 | Σ | 720 | 1032 | 312 | 0.698 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 216 | 72 | 0.667 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 329 | -127 | 1.386 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 113 | -58 | 1.508 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 493 | -157 | 1.318 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1799 | 429 | 0.762 | |
CN | Cyano radical | 1 | Σ | 2042 | 2567 | 525 | 0.796 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2298 | 457 | 0.801 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 720 | 348 | 0.516 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 399 | -207 | 1.518 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 726 | 244 | 0.664 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 436 | 202 | 0.536 |
HCCN | cyanomethylene | 5 | Π | 129 | -497 | -626 | -0.259 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 299 | 109 | 0.635 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 260 | -100 | 1.387 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -199 | -601 | -2.020 | |
TiCl4 | Titanium tetrachloride | 1 | A1 | 389 | 164 | -225 | 2.373 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2836 | 1045 | 0.632 | |
PCl3 | Phosphorus trichloride | 3 | E | 482 | 176 | -306 | 2.734 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 488 | 290 | 0.406 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1442 | -431 | 1.299 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2946 | 1096 | 0.628 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 953 | -257 | 1.270 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 602 | -430 | 1.714 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 973 | 326 | 0.665 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 451 | -456 | 2.012 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 878 | 386 | 0.560 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1304 | 474 | 0.637 | |
O3 | Ozone | 3 | B2 | 1042 | 1530 | 488 | 0.681 | |
SiO | Silicon monoxide | 1 | Σ | 1230 | 937 | -292 | 1.312 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3632 | 1756 | 0.517 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1826 | -518 | 1.284 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 10672 | 9354 | 0.124 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | -4757 | -5507 | -0.158 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 17080 | 15462 | 0.095 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 975 | -422 | 1.432 | |
N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 472 | -155 | 1.327 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 156 | -49 | 1.310 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 156 | 93 | 0.404 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 160 | 51 | 0.683 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2329 | 1328 | 0.430 | |
ScO | Scandium monoxide | 1 | Σ | 957 | 739 | -217 | 1.294 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2519 | 1486 | 0.410 | |
C3 | carbon trimer | 3 | Πu | 63 | 168 | 105 | 0.377 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1655 | 655 | 0.604 | |
ClNO2 | Nitryl chloride | 3 | A1 | 364 | 267 | -97 | 1.365 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 2885 | 1926 | 0.332 | |
TiO2 | Titanium dioxide | 3 | B2 | 944 | 2120 | 1176 | 0.445 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1581 | -602 | 1.381 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2186 | 585 | 0.732 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 473 | -159 | 1.336 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 5459 | 4238 | 0.224 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 10184 | 9218 | 0.095 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 340 | -94 | 1.275 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1031 | 617 | 0.401 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 478 | 277 | 0.421 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 568 | -217 | 1.381 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 227 | -332 | 2.467 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 418 | -244 | 1.584 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 364 | 128 | 0.647 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 610 | 370 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 780 | -256 | 1.328 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 477 | -123 | 1.259 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1077 | -332 | 1.308 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 501 | -476 | 1.949 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 467 | 159 | 0.659 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 280 | -212 | 1.755 | |
H2OH2O | water dimer | 11 | A" | 108 | 156 | 48 | 0.693 | |
F3- | trifluoride anion | 1 | Σg | 461 | 333 | -128 | 1.384 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -124 | 1.491 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 719 | -339 | 1.472 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 234 | 186 | 0.205 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.395 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 428 | -136 | 1.318 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 607 | 292 | 0.519 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2970 | 762 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2056 | 435 | 0.788 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 514 | -278 | 1.540 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1439 | -429 | 1.298 | |
ONNO | NO dimer | 3 | A1 | 135 | 52 | -82 | 2.585 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -46 | -163 | -2.564 |
ONNO | NO dimer | 5 | B2 | 1789 | -142 | -1932 | -12.562 | |
ONNO | NO dimer | 6 | B2 | 429 | -4242 | -4671 | -0.101 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 316 | -87 | 1.274 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 285 | -92 | 1.324 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | -61 | -273 | -3.491 | |
BrONO | Bromine nitrite | 4 | A' | 391 | 304 | -87 | 1.288 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 235 | -145 | 1.618 |