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
HSEh1PBE/6-31+G**
Calculated values were scaled by 0.9548.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 175 | 62 | 0.646 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.288 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.360 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 65 | -28 | 1.431 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 305 | 105 | 0.655 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 118 | -54 | 1.456 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 125 | -41 | 1.325 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 212 | -64 | 1.301 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -45 | -132 | -1.928 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 27 | -83 | 4.037 |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 986 | 522 | 0.471 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 69 | -22 | 1.322 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.528 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2994 | 2723 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -78 | 1.702 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 24 | -36 | 2.497 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 148 | -106 | 1.711 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 98 | -142 | 2.446 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1004 | -387 | 1.385 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 304 | 101 | 0.667 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3464 | 864 | 0.750 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.275 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.460 | |
C3H6O | Oxetane | 18 | B1 | 90 | -24 | -113 | -3.813 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 156 | 95 | 0.392 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 674 | -2405 | 4.568 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.478 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 99 | -232 | 3.349 |
HCCBr | bromoacetylene | 5 | Π | 295 | 449 | 154 | 0.657 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.306 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.341 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 293 | -157 | 1.537 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 269 | -81 | 1.302 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 593 | -154 | 1.259 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 893 | 344 | 0.615 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 132 | -38 | 1.292 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 401 | 167 | 0.583 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 864 | -272 | 1.315 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 142 | -122 | 1.860 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.631 |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.642 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 282 | -78 | 1.275 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 224 | -178 | 1.797 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 179 | -54 | 1.300 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 299 | 92 | 0.692 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 798 | -306 | 1.383 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 132 | 69 | 0.476 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 184 | 75 | 0.592 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 409 | 129 | 0.685 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 95 | -102 | 2.072 | |
C3 | carbon trimer | 3 | Πu | 63 | 142 | 78 | 0.448 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1557 | -626 | 1.402 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2154 | 553 | 0.743 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 238 | -138 | 1.581 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 282 | -132 | 1.469 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 120 | -81 | 1.674 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 643 | -184 | 1.287 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 570 | -215 | 1.377 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 199 | -360 | 2.805 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.644 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 343 | 107 | 0.688 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 601 | 361 | 0.399 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 771 | -265 | 1.344 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 474 | -126 | 1.266 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1032 | -377 | 1.366 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 481 | 173 | 0.641 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 292 | -200 | 1.686 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 210 | -74 | 1.350 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.380 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 584 | 269 | 0.539 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 55 | -434 | 8.820 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2968 | 760 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2232 | 611 | 0.726 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 335 | -155 | 1.465 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 496 | -297 | 1.598 | |
ONNO | NO dimer | 2 | A1 | 239 | 394 | 154 | 0.608 | |
ONNO | NO dimer | 3 | A1 | 135 | 307 | 172 | 0.439 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 217 | 100 | 0.540 |
ONNO | NO dimer | 6 | B2 | 429 | 716 | 287 | 0.599 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 150 | 50 | 0.665 |