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
TPSSh/6-31G(2df,p)
Calculated values were scaled by 0.965.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 173 | 60 | 0.651 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 179 | -61 | 1.344 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 103 | -34 | 1.336 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 98 | -28 | 1.288 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 64 | -29 | 1.454 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 313 | 113 | 0.639 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 195 | -67 | 1.346 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -414 | -498 | -0.203 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 110 | -179 | 2.628 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 120 | -52 | 1.435 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 131 | -35 | 1.271 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 50 | -18 | 1.359 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 198 | -78 | 1.393 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 9 | -78 | 9.702 |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 104 | -32 | 1.311 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 33 | -77 | 3.318 |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 60 | 33 | 0.449 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 229 | -60 | 1.260 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 22 | -38 | 2.727 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 231 | -57 | 1.248 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 133 | -121 | 1.906 |
C2H4O3 | trioxolane124 | 21 | B | 193 | 153 | -40 | 1.263 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 200 | -54 | 1.268 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 57 | -18 | 1.317 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 526 | -193 | 1.368 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 607 | 199 | 0.672 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 103 | -137 | 2.327 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1000 | -391 | 1.391 | |
C6H4 | Benzyne | 24 | B2 | 472 | 335 | -137 | 1.408 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 291 | 88 | 0.698 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3457 | 857 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 249 | -79 | 1.317 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 70 | -92 | 2.306 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -212 | -436 | -1.056 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 96 | -38 | 1.402 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 674 | -2405 | 4.571 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 281 | 144 | 0.488 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 101 | -230 | 3.281 |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 179 | -48 | 1.271 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 745 | -251 | 1.336 | |
C6H8 | (E)-hexa-1,3,5-triene | 36 | Bu | 170 | 135 | -35 | 1.263 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -205 | -655 | -2.197 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | -33 | -333 | -8.956 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 574 | -173 | 1.302 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -127 | -499 | -2.915 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 119 | -51 | 1.434 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 430 | -176 | 1.409 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 432 | 198 | 0.542 |
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 | 154 | -110 | 1.711 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 102 | -256 | 3.514 |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 288 | 98 | 0.661 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 285 | -75 | 1.261 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -171 | -573 | -2.347 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 186 | -47 | 1.251 | |
HClO4 | perchloric acid | 12 | A" | 191 | 139 | -52 | 1.371 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 103 | -89 | 1.856 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 3642 | 731 | 0.799 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 800 | -303 | 1.379 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 198 | -67 | 1.341 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 146 | 83 | 0.432 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 434 | 154 | 0.645 | |
C3 | carbon trimer | 3 | Πu | 63 | 114 | 50 | 0.557 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 583 | 302 | 0.482 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 146 | -44 | 1.298 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 374 | -258 | 1.691 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 352 | -95 | 1.269 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 591 | 351 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 785 | -251 | 1.320 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 458 | -142 | 1.309 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1046 | -363 | 1.346 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 480 | 172 | 0.642 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 291 | -201 | 1.693 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 251 | -124 | 1.493 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 92 | 44 | 0.520 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 384 | -156 | 1.406 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 570 | 255 | 0.552 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2970 | 762 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2200 | 579 | 0.737 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 316 | -174 | 1.553 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 488 | -304 | 1.624 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 75 | -25 | 1.331 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 110 | -102 | 1.935 |