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
B1B95/aug-cc-pVDZ
Calculated values were scaled by 0.9579.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 175 | 62 | 0.645 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 182 | -58 | 1.318 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.359 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 100 | -26 | 1.258 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 70 | -23 | 1.319 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 300 | 100 | 0.668 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 186 | -76 | 1.407 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 119 | -53 | 1.448 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 205 | -71 | 1.344 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 70 | -66 | 1.945 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 39 | -71 | 2.798 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 402 | -1040 | 3.584 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.410 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3010 | 2739 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.730 | |
C5H12 | Pentane | 23 | A2 | 131 | 103 | -28 | 1.272 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.896 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 142 | -112 | 1.786 |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 194 | -49 | 1.255 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 152 | -88 | 1.584 |
C4H2 | Diacetylene | 7 | Πg | 482 | 197 | -285 | 2.441 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1008 | -383 | 1.380 | |
C6H4 | Benzyne | 24 | B2 | 472 | 364 | -108 | 1.298 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 298 | 95 | 0.682 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3464 | 864 | 0.751 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 250 | -78 | 1.313 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 71 | -91 | 2.290 | |
C3H6O | Oxetane | 18 | B1 | 90 | -29 | -118 | -3.144 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -46 | -107 | -1.322 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 196 | -52 | 1.268 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 659 | -2420 | 4.673 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.483 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.311 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 736 | -260 | 1.353 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 290 | -160 | 1.552 | |
C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 206 | -57 | 1.277 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 257 | -93 | 1.363 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 595 | -152 | 1.256 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 404 | 170 | 0.579 |
HCCN | cyanomethylene | 5 | Π | 129 | -289 | -418 | -0.446 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.650 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 272 | -88 | 1.324 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 192 | -210 | 2.094 | |
LiCl | lithium chloride | 1 | Σ | 634 | -926 | -1560 | -0.685 | |
HClO4 | perchloric acid | 12 | A" | 191 | 130 | -61 | 1.474 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 649 | -1141 | 2.758 | |
LiF | lithium fluoride | 1 | Σ | 896 | 655 | -241 | 1.369 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 801 | -303 | 1.378 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 140 | 77 | 0.450 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 305 | -82 | 1.270 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 404 | 124 | 0.693 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 92 | -104 | 2.130 | |
C3 | carbon trimer | 3 | Πu | 63 | -122 | -185 | -0.521 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 225 | -98 | 1.437 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 583 | 302 | 0.482 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1541 | -642 | 1.416 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2133 | 532 | 0.751 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 147 | -43 | 1.291 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 622 | -187 | 1.301 | |
C5H6N+ | Pyridinium | 6 | A1 | 1490 | 1180 | -310 | 1.263 | |
C5H6N+ | Pyridinium | 19 | B1 | 667 | 516 | -151 | 1.293 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 291 | -122 | 1.420 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 114 | -88 | 1.772 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 251 | -76 | 1.305 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 354 | -93 | 1.261 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 480 | 172 | 0.642 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.712 | |
F3- | trifluoride anion | 2 | Σu | 550 | 411 | -139 | 1.337 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 239 | -136 | 1.571 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.388 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 324 | -165 | 1.507 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2240 | 619 | 0.724 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 328 | -162 | 1.493 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -302 | 1.614 | |
ONNO | NO dimer | 2 | A1 | 239 | 397 | 157 | 0.603 | |
ONNO | NO dimer | 3 | A1 | 135 | 329 | 195 | 0.409 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 219 | 102 | 0.535 |
ONNO | NO dimer | 6 | B2 | 429 | 720 | 291 | 0.596 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 57 | -43 | 1.762 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 167 | -45 | 1.271 |