Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
wB97X-D/aug-cc-pVTZ
Calculated values were scaled by 0.9566.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 162 | 49 | 0.696 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 60 | -77 | 2.278 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 190 | -69 | 1.362 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | -125 | -218 | -0.746 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.270 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -442 | -526 | -0.190 |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 69 | -76 | 2.089 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 118 | -54 | 1.459 | |
CH3CH(CH3)CH3 | Isobutane | 12 | A2 | 198 | 139 | -59 | 1.422 | |
CH3CH(CH3)CH3 | Isobutane | 24 | E | 280 | 208 | -72 | 1.348 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 28 | -47 | 2.645 | |
CH3COCH2CH3 | 2-Butanone | 31 | torsion | A" | 201 | 147 | -54 | 1.364 |
CH3COCH2CH3 | 2-Butanone | 32 | torsion | A" | 106 | -62 | -168 | -1.723 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -139 | -226 | -0.628 |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 97 | -39 | 1.405 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -136 | -246 | -0.810 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.266 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 86 | -22 | 1.258 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 94 | -39 | 1.418 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.644 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 46 | 19 | 0.583 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 148 | 89 | 0.397 | |
C5H12 | Pentane | 23 | A2 | 131 | 76 | -55 | 1.729 | |
C5H12 | Pentane | 33 | B1 | 88 | 127 | 39 | 0.694 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 126 | -67 | 1.537 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.662 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 106 | -29 | 1.276 |
C4H9N | Pyrrolidine | 36 | A" | 65 | 103 | 38 | 0.633 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 229 | -59 | 1.256 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 154 | -100 | 1.651 |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 154 | -45 | 1.289 |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 182 | -61 | 1.339 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -67 | -115 | -0.713 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | -48 | -288 | -5.007 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1000 | -391 | 1.391 | |
C5H12 | Propane, 2,2-dimethyl- | 4 | A2 | 198 | 293 | 95 | 0.675 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 350 | 147 | 0.579 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3468 | 868 | 0.750 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 643 | -172 | 1.268 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 59 | -103 | 2.723 | |
C3H6O | Oxetane | 18 | B1 | 90 | -91 | -181 | -0.990 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -22 | -83 | -2.749 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 175 | -73 | 1.417 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | -82 | -205 | -1.496 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 666 | -2413 | 4.623 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 272 | 135 | 0.504 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 65 | -37 | 1.575 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 65 | -37 | 1.575 |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 92 | -239 | 3.592 |
C6H6 | Benzvalene | 10 | A1 | 996 | 750 | -246 | 1.328 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 6 | -82 | 15.355 | |
C5H8O | Methyl cyclopropyl ketone | 35 | A" | 125 | 44 | -81 | 2.814 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | -49 | -110 | -1.254 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 286 | -164 | 1.574 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 277 | -73 | 1.264 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 579 | -168 | 1.290 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 920 | 371 | 0.597 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 95 | -75 | 1.785 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 131 | -43 | 1.326 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 397 | 163 | 0.589 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 863 | -273 | 1.316 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 125 | -139 | 2.115 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 68 | -290 | 5.240 |
HCCN | cyanomethylene | 5 | Π | 129 | -299 | -428 | -0.431 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.654 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 280 | -80 | 1.284 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 184 | -218 | 2.191 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 681 | -1110 | 2.631 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 750 | -354 | 1.472 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 133 | 70 | 0.475 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 414 | 134 | 0.677 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 142 | -55 | 1.386 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 599 | 318 | 0.469 | |
Br3- | tribromide anion | 2 | Σu | 214 | 141 | -73 | 1.522 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 636 | -173 | 1.272 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 228 | -186 | 1.818 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 89 | -112 | 2.261 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 210 | -117 | 1.556 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 585 | 345 | 0.410 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 787 | -249 | 1.316 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1038 | -371 | 1.358 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 489 | 181 | 0.630 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.644 | |
H2OH2O | water dimer | 8 | A' | 103 | 161 | 58 | 0.639 | |
H2OH2O | water dimer | 11 | A" | 108 | 159 | 51 | 0.678 | |
F3- | trifluoride anion | 2 | Σu | 550 | 382 | -168 | 1.440 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 269 | -106 | 1.395 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.371 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 570 | 255 | 0.552 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 351 | -138 | 1.394 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2955 | 747 | 0.747 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2249 | 628 | 0.721 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 340 | -150 | 1.439 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 493 | -299 | 1.608 |