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
B1B95/6-311G**
Calculated values were scaled by 0.9601.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 172 | 59 | 0.658 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 181 | -59 | 1.326 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 97 | -40 | 1.417 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 100 | -26 | 1.265 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 193 | -65 | 1.338 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 317 | 117 | 0.630 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.292 | |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 89 | 28 | 0.685 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -496 | -580 | -0.170 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 477 | -227 | 1.476 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 113 | -172 | 2.528 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 697 | -199 | 1.286 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 569 | -169 | 1.297 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 220 | -69 | 1.315 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 111 | -61 | 1.545 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 52 | -16 | 1.306 |
C3F8 | perfluoropropane | 9 | A1 | 151 | 107 | -44 | 1.406 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 209 | -67 | 1.323 | |
C3F8 | perfluoropropane | 19 | B1 | 219 | 171 | -48 | 1.282 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 88 | -48 | 1.540 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 43 | -67 | 2.552 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 403 | -1039 | 3.581 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.408 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3004 | 2733 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.658 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 56 | 29 | 0.483 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 172 | 113 | 0.344 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 154 | -39 | 1.254 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.198 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 155 | -99 | 1.642 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 56 | -19 | 1.341 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 106 | -134 | 2.262 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1016 | -375 | 1.369 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 295 | 92 | 0.689 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3471 | 871 | 0.749 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 252 | -76 | 1.301 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 72 | -90 | 2.243 | |
C3H6O | Oxetane | 18 | B1 | 90 | 59 | -31 | 1.525 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2415 | 4.636 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.480 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.305 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.342 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 112 | -338 | 4.035 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 121 | -179 | 2.478 |
ZnO | zinc monoxide | 1 | Σ | 720 | 563 | -157 | 1.279 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 354 | -100 | 1.283 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 270 | -80 | 1.294 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.318 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 590 | -157 | 1.266 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 462 | -145 | 1.313 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 433 | 199 | 0.541 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 863 | -273 | 1.317 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 145 | -119 | 1.816 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 98 | -260 | 3.639 |
HCCN | cyanomethylene | 5 | Π | 129 | -161 | -290 | -0.798 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 300 | 110 | 0.632 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.282 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 139 | -263 | 2.883 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 660 | -1131 | 2.715 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 26 | -46 | 2.807 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 470 | -146 | 1.311 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 264 | -124 | 1.470 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 326 | -92 | 1.282 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 806 | -298 | 1.370 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 149 | 86 | 0.424 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.692 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 575 | 294 | 0.488 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1564 | -619 | 1.396 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2164 | 563 | 0.740 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 758 | -197 | 1.259 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 631 | -178 | 1.282 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 290 | -123 | 1.424 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 132 | -69 | 1.524 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 646 | -181 | 1.279 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 571 | -214 | 1.374 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 213 | -346 | 2.629 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 386 | -276 | 1.713 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 243 | -84 | 1.348 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 587 | 347 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 779 | -257 | 1.330 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 472 | -128 | 1.272 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1028 | -381 | 1.370 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 473 | 165 | 0.651 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 296 | -196 | 1.661 | |
H2OH2O | water dimer | 11 | A" | 108 | 159 | 51 | 0.679 | |
H2OH2O | water dimer | 12 | A" | 88 | 63 | -25 | 1.395 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -123 | 1.489 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 397 | -143 | 1.361 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 578 | 263 | 0.545 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 219 | -270 | 2.237 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2967 | 759 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2256 | 635 | 0.718 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 329 | -161 | 1.487 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 502 | -290 | 1.577 | |
ONNO | NO dimer | 2 | A1 | 239 | 394 | 154 | 0.608 | |
ONNO | NO dimer | 3 | A1 | 135 | 323 | 188 | 0.417 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 238 | 121 | 0.491 |
ONNO | NO dimer | 6 | B2 | 429 | 715 | 286 | 0.600 |