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/cc-pVTZ
Calculated values were scaled by 0.9592.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.633 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.297 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.360 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 159 | -99 | 1.624 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 288 | 88 | 0.694 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 201 | -61 | 1.300 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -454 | -538 | -0.185 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 209 | -80 | 1.383 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 122 | -50 | 1.407 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 132 | -34 | 1.259 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 216 | -60 | 1.276 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 46 | -64 | 2.366 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.541 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.409 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2993 | 2722 | 0.091 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 220 | -57 | 1.257 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.680 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 49 | 22 | 0.549 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 171 | 112 | 0.345 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.635 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 138 | -116 | 1.840 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 104 | -136 | 2.301 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1011 | -380 | 1.376 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 301 | 98 | 0.674 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3479 | 879 | 0.747 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.270 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 65 | -97 | 2.493 | |
C3H6O | Oxetane | 18 | B1 | 90 | 41 | -48 | 2.164 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 47 | -14 | 1.288 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 196 | -52 | 1.263 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 665 | -2413 | 4.627 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.480 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.301 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 747 | -249 | 1.334 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 211 | -239 | 2.136 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 137 | -163 | 2.190 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 276 | -74 | 1.268 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.696 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 349 | -107 | 1.307 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 587 | -160 | 1.272 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 125 | -45 | 1.358 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 398 | 164 | 0.588 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 866 | -270 | 1.312 | |
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 | 97 | -261 | 3.697 |
HCCN | cyanomethylene | 5 | Π | 129 | -258 | -387 | -0.500 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.652 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 288 | -72 | 1.252 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 186 | -216 | 2.158 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 686 | -1105 | 2.612 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 26 | -46 | 2.813 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 784 | -320 | 1.408 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 138 | 75 | 0.457 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 404 | 124 | 0.693 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 595 | 314 | 0.472 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 332 | -627 | 2.885 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1557 | -626 | 1.402 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2154 | 553 | 0.743 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 642 | -167 | 1.260 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 292 | -122 | 1.417 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 117 | -85 | 1.724 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 644 | -183 | 1.284 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 566 | -219 | 1.387 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 197 | -362 | 2.844 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 400 | -262 | 1.657 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 338 | 102 | 0.697 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 259 | -68 | 1.262 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 596 | 356 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 779 | -257 | 1.329 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.276 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1027 | -382 | 1.373 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 487 | 179 | 0.632 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.654 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 261 | -114 | 1.438 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 84 | 36 | 0.568 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.366 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 298 | -191 | 1.640 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2963 | 755 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2243 | 622 | 0.723 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.467 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 494 | -298 | 1.603 | |
ONNO | NO dimer | 1 | A1 | 1868 | 408 | -1461 | 4.584 | |
ONNO | NO dimer | 5 | B2 | 1789 | 730 | -1060 | 2.452 |