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
PBE1PBE/6-31G*
Calculated values were scaled by 0.9503.
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 | 1.297 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.350 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 130 | -129 | 1.995 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 73 | -20 | 1.279 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 332 | 132 | 0.602 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -412 | -496 | -0.204 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 142 | -147 | 2.036 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 119 | -53 | 1.447 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 45 | -23 | 1.501 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 206 | -70 | 1.338 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -24 | -111 | -3.639 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 48 | -62 | 2.316 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 406 | -1036 | 3.549 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.406 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2992 | 2721 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.678 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 22 | -38 | 2.760 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 143 | -111 | 1.775 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 58 | -17 | 1.294 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 511 | -208 | 1.407 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 105 | -135 | 2.290 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1017 | -374 | 1.368 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 301 | 98 | 0.675 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3454 | 854 | 0.753 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.280 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 68 | -94 | 2.394 | |
C3H6O | Oxetane | 18 | B1 | 90 | 38 | -52 | 2.378 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 111 | 50 | 0.548 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 669 | -2409 | 4.599 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.482 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.305 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 744 | -252 | 1.339 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -79 | -529 | -5.716 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | -142 | -442 | -2.111 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.690 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 342 | -114 | 1.335 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 435 | -171 | 1.393 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 424 | 190 | 0.551 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 865 | -271 | 1.314 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 147 | -117 | 1.790 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.633 |
HCCN | cyanomethylene | 5 | Π | 129 | -292 | -421 | -0.442 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.642 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.283 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 107 | -295 | 3.755 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 179 | -54 | 1.305 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 696 | -1095 | 2.574 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 337 | 130 | 0.614 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 798 | -306 | 1.383 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 141 | 78 | 0.448 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 171 | 62 | 0.638 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.691 | |
C3 | carbon trimer | 3 | Πu | 63 | 133 | 69 | 0.478 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1564 | -619 | 1.396 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2163 | 562 | 0.740 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 492 | -140 | 1.285 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 286 | -128 | 1.446 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 125 | -76 | 1.611 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 649 | -178 | 1.275 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 569 | -216 | 1.379 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 199 | -360 | 2.811 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 395 | -267 | 1.677 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 338 | 102 | 0.699 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.349 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 475 | -125 | 1.264 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1043 | -366 | 1.351 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.633 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 292 | -200 | 1.683 | |
H2OH2O | water dimer | 7 | A' | 143 | 225 | 82 | 0.637 | |
H2OH2O | water dimer | 11 | A" | 108 | 167 | 59 | 0.646 | |
H2OH2O | water dimer | 12 | A" | 88 | 41 | -47 | 2.161 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -124 | 1.491 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 88 | 40 | 0.542 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.385 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 591 | 276 | 0.533 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 270 | -219 | 1.814 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2235 | 614 | 0.725 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 327 | -163 | 1.496 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 495 | -297 | 1.600 | |
ONNO | NO dimer | 2 | A1 | 239 | 396 | 157 | 0.604 | |
ONNO | NO dimer | 3 | A1 | 135 | 320 | 186 | 0.420 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 231 | 114 | 0.506 |
ONNO | NO dimer | 6 | B2 | 429 | 720 | 291 | 0.596 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 64 | -148 | 3.301 |