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
mPW1PW91/6-31G*
Calculated values were scaled by 0.9483.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.648 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.300 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 100 | -37 | 1.363 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 137 | -122 | 1.894 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 73 | -20 | 1.277 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 331 | 131 | 0.605 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -391 | -476 | -0.215 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 146 | -143 | 1.975 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 119 | -53 | 1.446 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 47 | -21 | 1.456 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 207 | -69 | 1.335 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 50 | -60 | 2.188 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 405 | -1037 | 3.559 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.410 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2987 | 2716 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.688 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 164 | 105 | 0.360 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 21 | -39 | 2.840 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 140 | -114 | 1.818 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 58 | -17 | 1.288 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 511 | -208 | 1.408 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 104 | -136 | 2.302 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1012 | -379 | 1.374 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 301 | 98 | 0.674 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3451 | 851 | 0.753 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 255 | -73 | 1.284 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.438 | |
C3H6O | Oxetane | 18 | B1 | 90 | 48 | -42 | 1.883 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 114 | 53 | 0.536 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 669 | -2409 | 4.599 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 283 | 146 | 0.484 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.310 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 116 | -70 | 1.601 |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.341 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -79 | -529 | -5.667 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.694 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 341 | -115 | 1.336 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 589 | -158 | 1.269 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 134 | -36 | 1.268 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 434 | -172 | 1.396 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 421 | 187 | 0.555 |
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 | 147 | -117 | 1.793 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.617 |
HCCN | cyanomethylene | 5 | Π | 129 | -296 | -425 | -0.435 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.644 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.279 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 90 | -312 | 4.478 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 684 | -1107 | 2.618 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 336 | 129 | 0.616 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 792 | -312 | 1.394 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 140 | 77 | 0.451 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 174 | 65 | 0.628 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 403 | 123 | 0.694 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 148 | -49 | 1.331 | |
C3 | carbon trimer | 3 | Πu | 63 | 141 | 78 | 0.449 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 576 | 295 | 0.488 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 339 | -620 | 2.832 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1564 | -619 | 1.396 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2164 | 563 | 0.740 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 491 | -142 | 1.289 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 277 | -136 | 1.492 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 121 | -81 | 1.671 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 650 | -177 | 1.273 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 562 | -223 | 1.397 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 199 | -360 | 2.808 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 394 | -268 | 1.679 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 339 | 103 | 0.696 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 599 | 359 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 769 | -267 | 1.347 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 471 | -129 | 1.275 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1047 | -362 | 1.346 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 483 | 175 | 0.637 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 291 | -201 | 1.688 | |
H2OH2O | water dimer | 7 | A' | 143 | 220 | 77 | 0.650 | |
H2OH2O | water dimer | 11 | A" | 108 | 167 | 59 | 0.647 | |
H2OH2O | water dimer | 12 | A" | 88 | 65 | -23 | 1.359 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -123 | 1.487 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 86 | 38 | 0.559 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.390 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 592 | 277 | 0.532 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 271 | -218 | 1.803 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2970 | 762 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2231 | 610 | 0.727 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 327 | -163 | 1.497 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 493 | -299 | 1.607 | |
ONNO | NO dimer | 1 | A1 | 1868 | 396 | -1472 | 4.714 | |
ONNO | NO dimer | 5 | B2 | 1789 | 717 | -1072 | 2.494 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 67 | -145 | 3.145 |