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
MP4/6-311G**
Calculated values were scaled by 0.9697.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 336 | 136 | 0.596 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 211 | -51 | 1.240 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -164 | -248 | -0.512 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3552 | 502 | 0.859 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2739 | 939 | 0.657 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 467 | -237 | 1.509 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 115 | -170 | 2.470 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 704 | -192 | 1.272 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 564 | -174 | 1.308 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -299 | -588 | -0.964 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 52 | -14 | 1.267 | |
C10H8 | naphthalene | 12 | Au | 581 | 383 | -198 | 1.518 | |
C10H8 | naphthalene | 27 | B2g | 770 | 399 | -371 | 1.930 | |
C10H8 | naphthalene | 28 | B2g | 461 | -485 | -946 | -0.950 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 347 | -340 | 1.982 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.251 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 141 | -100 | 1.711 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 81 | -28 | 1.344 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.509 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 828 | -323 | 1.391 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3022 | 2751 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.737 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 65 | 38 | 0.417 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 150 | 91 | 0.394 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -167 | -560 | -2.356 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.667 | |
CH2NN | diazomethane | 6 | B1 | 406 | 114 | -292 | 3.574 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 704 | 296 | 0.579 |
C4H2 | Diacetylene | 7 | Πg | 482 | -182 | -664 | -2.653 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1022 | -369 | 1.361 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 701 | -1351 | 2.926 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 564 | -466 | 1.828 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 378 | -203 | 1.536 | |
C3H6O | Oxetane | 18 | B1 | 90 | -33 | -123 | -2.708 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 24 | -37 | 2.580 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -404 | -628 | -0.555 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 520 | -172 | 1.331 | |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 255 | -417 | 2.633 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 653 | -2426 | 4.718 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 207 | -88 | 1.426 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 193 | -133 | 1.687 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 187 | -72 | 1.388 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2667 | 483 | 0.819 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 736 | -260 | 1.352 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -117 | -567 | -3.860 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 210 | -127 | 1.607 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 787 | -648 | 1.824 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 2119 | 1396 | 0.341 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 372 | 115 | 0.690 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 355 | -100 | 1.282 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.674 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 323 | -133 | 1.413 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 111 | -60 | 1.547 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 521 | -129 | 1.247 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1798 | 428 | 0.762 | |
CN | Cyano radical | 1 | Σ | 2042 | 2605 | 563 | 0.784 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2312 | 472 | 0.796 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 749 | 377 | 0.496 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 796 | 246 | 0.691 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 409 | -198 | 1.483 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 703 | 221 | 0.686 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 449 | 215 | 0.521 |
HCCN | cyanomethylene | 5 | Π | 129 | -410 | -539 | -0.314 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 306 | 116 | 0.621 | |
CH3CSCH3 | Thioacetone | 17 | B1 | 153 | 99 | -54 | 1.545 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -171 | -573 | -2.356 | |
SeO2 | Selenium dioxide | 1 | A1 | 922 | 731 | -191 | 1.261 | |
TiCl4 | Titanium tetrachloride | 1 | A1 | 389 | 262 | -127 | 1.482 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2590 | 800 | 0.691 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2997 | 1147 | 0.617 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 34 | -38 | 2.099 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 64 | -56 | 1.872 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 265 | -63 | 1.238 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1206 | 376 | 0.688 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 304 | -84 | 1.275 | |
O3 | Ozone | 3 | B2 | 1042 | 1531 | 489 | 0.681 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 333 | -85 | 1.257 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3472 | 1596 | 0.540 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1009 | -388 | 1.384 | |
N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 499 | -128 | 1.256 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 156 | -49 | 1.313 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 153 | 90 | 0.413 |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2186 | 1185 | 0.458 | |
Li2O | dilithium oxide | 3 | Πu | 112 | -17 | -129 | -6.560 | |
C3 | carbon trimer | 3 | Πu | 63 | 170 | 107 | 0.373 | |
C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 502 | -123 | 1.244 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1619 | 619 | 0.617 | |
N3 | azide radical | 3 | Πu | 457 | 2006 | 1549 | 0.228 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 2913 | 1954 | 0.329 | |
TiO2 | Titanium dioxide | 3 | B2 | 944 | 2421 | 1477 | 0.390 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 333 | -116 | 1.347 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1620 | -563 | 1.348 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2241 | 640 | 0.714 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 1000 | 810 | 0.190 | |
HOClO | Chlorous acid | 4 | A | 592 | 402 | -190 | 1.473 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 5781 | 4561 | 0.211 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 339 | -95 | 1.281 | |
BH2NH2 | Boranamine | 8 | B1 | 670 | 535 | -135 | 1.252 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 554 | -231 | 1.417 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 225 | -334 | 2.482 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 399 | -263 | 1.660 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 346 | 110 | 0.682 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 252 | -75 | 1.298 | |
B5H9 | pentaborane9 | 12 | B1 | 741 | 590 | -151 | 1.257 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 1644 | -966 | 1.587 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 462 | -574 | 2.242 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 1886 | -724 | 1.384 | |
B5H9 | pentaborane9 | 21 | E | 1634 | 1064 | -570 | 1.535 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 910 | -499 | 1.549 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 552 | -425 | 1.771 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 452 | 144 | 0.682 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 282 | -210 | 1.742 | |
F3- | trifluoride anion | 1 | Σg | 461 | 250 | -211 | 1.842 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 260 | -115 | 1.441 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 683 | -375 | 1.548 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 30 | -18 | 1.587 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 505 | -189 | 1.373 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 358 | -124 | 1.345 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 225 | -94 | 1.416 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 161 | -63 | 1.392 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 294 | -118 | 1.402 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 399 | -141 | 1.354 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 432 | -132 | 1.305 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 604 | 289 | 0.522 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2991 | 783 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2071 | 450 | 0.783 | |
H2COO | Dioxymethyl radical | 8 | A" | 848 | 684 | -164 | 1.239 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 533 | -259 | 1.487 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1502 | -366 | 1.244 | |
ONNO | NO dimer | 3 | A1 | 135 | 74 | -61 | 1.825 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -53 | -170 | -2.202 |
ONNO | NO dimer | 5 | B2 | 1789 | -158 | -1947 | -11.353 | |
ONNO | NO dimer | 6 | B2 | 429 | -4592 | -5021 | -0.093 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 322 | -81 | 1.251 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 293 | -84 | 1.287 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 297 | -109 | 1.368 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 187 | -193 | 2.029 |