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
wB97X-D/6-31G*
Calculated values were scaled by 0.9485.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 77 | -60 | 1.784 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 133 | -126 | 1.945 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | -94 | -187 | -0.990 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 327 | 127 | 0.612 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -375 | -459 | -0.224 |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 73 | -72 | 1.985 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 154 | -135 | 1.878 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 123 | -49 | 1.400 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 48 | -20 | 1.402 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 212 | -64 | 1.302 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 33 | -42 | 2.272 | |
CH3COCH2CH3 | 2-Butanone | 32 | torsion | A" | 106 | 24 | -82 | 4.414 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -110 | -197 | -0.788 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -104 | -214 | -1.053 |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 101 | -32 | 1.315 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.682 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 53 | 26 | 0.513 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 142 | 83 | 0.414 | |
C5H12 | Pentane | 23 | A2 | 131 | 90 | -41 | 1.462 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 142 | -51 | 1.361 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 22 | -38 | 2.674 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 149 | -105 | 1.700 |
C5H8 | Bicyclo[1.1.1]pentane | 8 | A2" | 2976 | 1221 | -1755 | 2.438 | |
C5H8 | Bicyclo[1.1.1]pentane | 9 | A2" | 1220 | 832 | -387 | 1.466 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 57 | -18 | 1.317 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 522 | -197 | 1.376 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -45 | -93 | -1.068 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 10 | -230 | 23.209 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1007 | -384 | 1.381 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 339 | 136 | 0.599 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3459 | 859 | 0.752 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 64 | -98 | 2.540 | |
C3H6O | Oxetane | 18 | B1 | 90 | -55 | -144 | -1.643 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 109 | 48 | 0.561 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | 33 | -90 | 3.777 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 678 | -2401 | 4.543 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 274 | 137 | 0.501 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 70 | -32 | 1.462 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 70 | -32 | 1.462 |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 89 | -242 | 3.714 |
C6H6 | Benzvalene | 10 | A1 | 996 | 745 | -251 | 1.337 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 46 | -42 | 1.901 | |
C5H8O | Methyl cyclopropyl ketone | 35 | A" | 125 | 65 | -60 | 1.917 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -87 | -537 | -5.182 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 59 | -241 | 5.096 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 588 | -159 | 1.271 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 941 | 392 | 0.584 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 116 | -54 | 1.468 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 438 | -169 | 1.385 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 429 | 195 | 0.545 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 860 | -276 | 1.321 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 125 | -139 | 2.119 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 80 | -278 | 4.490 |
HCCN | cyanomethylene | 5 | Π | 129 | -313 | -442 | -0.412 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.645 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 279 | -81 | 1.292 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -56 | -458 | -7.150 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 184 | -49 | 1.270 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 673 | -1117 | 2.659 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 336 | 129 | 0.617 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 767 | -337 | 1.440 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 137 | 74 | 0.461 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 172 | 63 | 0.633 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 415 | 135 | 0.674 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 133 | -64 | 1.481 | |
C3 | carbon trimer | 3 | Πu | 63 | 157 | 93 | 0.405 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 585 | 304 | 0.480 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1540 | -643 | 1.418 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2131 | 530 | 0.751 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 488 | -145 | 1.297 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 227 | -187 | 1.824 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 106 | -96 | 1.903 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 227 | -100 | 1.442 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 592 | 352 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 779 | -257 | 1.330 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1058 | -351 | 1.332 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 492 | 184 | 0.625 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 296 | -196 | 1.660 | |
H2OH2O | water dimer | 7 | A' | 143 | 229 | 86 | 0.626 | |
H2OH2O | water dimer | 12 | A" | 88 | -41 | -129 | -2.147 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 274 | -101 | 1.370 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.389 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 596 | 281 | 0.529 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 289 | -200 | 1.695 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2965 | 757 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2245 | 624 | 0.722 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 332 | -158 | 1.475 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -300 | 1.609 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 82 | -130 | 2.581 |