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
mPW1PW91/aug-cc-pVDZ
Calculated values were scaled by 0.9583.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 178 | 65 | 0.635 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.287 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 100 | -37 | 1.369 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 199 | -60 | 1.300 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 61 | -32 | 1.531 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 298 | 98 | 0.671 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 191 | -71 | 1.373 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 125 | -47 | 1.374 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 23 | -87 | 4.739 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.528 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.408 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3004 | 2733 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.726 | |
C5H12 | Pentane | 23 | A2 | 131 | 104 | -27 | 1.261 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.900 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 135 | -119 | 1.880 |
C4H2 | Diacetylene | 7 | Πg | 482 | 205 | -277 | 2.356 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1005 | -386 | 1.383 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 303 | 100 | 0.669 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.282 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.416 | |
C3H6O | Oxetane | 18 | B1 | 90 | 34 | -55 | 2.613 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -46 | -107 | -1.326 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 178 | -46 | 1.261 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 194 | -54 | 1.279 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 661 | -2417 | 4.654 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.481 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.315 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.350 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 294 | -156 | 1.531 | |
C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 203 | -60 | 1.298 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 129 | -171 | 2.318 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 262 | -88 | 1.338 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 596 | -151 | 1.253 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 389 | 155 | 0.602 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 865 | -271 | 1.313 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 167 | -97 | 1.585 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 101 | -257 | 3.528 |
HCCN | cyanomethylene | 5 | Π | 129 | -334 | -463 | -0.386 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 174 | -156 | 1.896 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 272 | -88 | 1.322 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 194 | -208 | 2.072 | |
HClO4 | perchloric acid | 12 | A" | 191 | 134 | -57 | 1.429 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 621 | -1169 | 2.882 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 795 | -309 | 1.388 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 305 | -82 | 1.268 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -69 | -265 | -2.850 | |
C3 | carbon trimer | 3 | Πu | 63 | -115 | -179 | -0.549 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 220 | -103 | 1.470 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 585 | 304 | 0.480 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 335 | -624 | 2.863 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1544 | -639 | 1.414 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2137 | 536 | 0.749 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 621 | -188 | 1.302 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 294 | -120 | 1.406 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 120 | -82 | 1.683 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 636 | -191 | 1.299 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 561 | -224 | 1.399 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 202 | -357 | 2.763 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 395 | -267 | 1.677 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 259 | -68 | 1.264 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 597 | 357 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.349 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 465 | -135 | 1.290 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1014 | -395 | 1.390 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 478 | 170 | 0.645 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 286 | -206 | 1.721 | |
F3- | trifluoride anion | 2 | Σu | 550 | 430 | -120 | 1.278 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 236 | -140 | 1.592 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 86 | 38 | 0.556 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.384 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 320 | -169 | 1.530 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2235 | 614 | 0.725 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 333 | -157 | 1.473 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -300 | 1.609 | |
ONNO | NO dimer | 1 | A1 | 1868 | 407 | -1461 | 4.589 | |
ONNO | NO dimer | 5 | B2 | 1789 | 728 | -1061 | 2.458 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 56 | -44 | 1.797 |