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 0.9515.
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 | 185 | -55 | 1.297 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.361 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 152 | -107 | 1.700 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 323 | 123 | 0.620 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -424 | -508 | -0.199 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 199 | -90 | 1.451 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 119 | -53 | 1.444 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 47 | -21 | 1.451 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 207 | -69 | 1.331 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 50 | -60 | 2.191 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 406 | -1036 | 3.550 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2997 | 2726 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.697 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 166 | 107 | 0.356 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 21 | -39 | 2.830 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 140 | -114 | 1.812 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 58 | -17 | 1.290 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 513 | -206 | 1.403 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 94 | -146 | 2.546 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1012 | -379 | 1.374 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 302 | 99 | 0.673 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3471 | 871 | 0.749 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.275 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 69 | -93 | 2.363 | |
C3H6O | Oxetane | 18 | B1 | 90 | 46 | -44 | 1.969 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 114 | 53 | 0.535 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 671 | -2408 | 4.591 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 283 | 146 | 0.485 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.301 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.335 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 49 | -401 | 9.230 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.697 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.331 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 591 | -156 | 1.265 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 128 | -42 | 1.328 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 446 | -161 | 1.360 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 413 | 179 | 0.567 |
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 | 147 | -117 | 1.795 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.602 |
HCCN | cyanomethylene | 5 | Π | 129 | -288 | -417 | -0.448 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.642 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 284 | -76 | 1.270 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 132 | -270 | 3.045 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 686 | -1104 | 2.609 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 337 | 130 | 0.614 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 794 | -310 | 1.390 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 140 | 77 | 0.450 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 174 | 65 | 0.626 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.692 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 148 | -48 | 1.327 | |
C3 | carbon trimer | 3 | Πu | 63 | 142 | 78 | 0.447 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 578 | 297 | 0.487 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 340 | -619 | 2.823 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1559 | -624 | 1.400 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2158 | 557 | 0.742 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 754 | -200 | 1.265 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 479 | -153 | 1.320 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 278 | -136 | 1.488 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 121 | -80 | 1.661 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 644 | -183 | 1.284 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 564 | -221 | 1.392 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 198 | -361 | 2.820 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 401 | -261 | 1.650 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 343 | 107 | 0.689 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 602 | 362 | 0.399 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.278 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1037 | -372 | 1.359 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 485 | 177 | 0.635 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 292 | -200 | 1.682 | |
H2OH2O | water dimer | 7 | A' | 143 | 211 | 68 | 0.679 | |
H2OH2O | water dimer | 8 | A' | 103 | 148 | 45 | 0.694 | |
H2OH2O | water dimer | 11 | A" | 108 | 168 | 60 | 0.643 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 254 | -122 | 1.479 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 86 | 38 | 0.557 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.384 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 595 | 280 | 0.529 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 104 | -385 | 4.698 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2965 | 757 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2238 | 617 | 0.724 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 327 | -163 | 1.497 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 495 | -297 | 1.601 | |
ONNO | NO dimer | 1 | A1 | 1868 | 398 | -1471 | 4.698 | |
ONNO | NO dimer | 5 | B2 | 1789 | 720 | -1069 | 2.486 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 68 | -144 | 3.134 |