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
LSDA/6-31+G**
Calculated values were scaled by 0.985.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 313 | 113 | 0.639 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.246 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 415 | -1027 | 3.477 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 828 | -323 | 1.390 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3019 | 2748 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 117 | -71 | 1.612 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 234 | -55 | 1.233 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 21 | -39 | 2.926 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 59 | -16 | 1.282 |
NH2CN | cyanamide | 6 | A' | 487 | 349 | -138 | 1.396 | |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 876 | -235 | 1.269 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 36 | -12 | 1.350 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 76 | -164 | 3.148 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1037 | -354 | 1.341 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 325 | 122 | 0.625 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3428 | 828 | 0.758 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.279 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 794 | -190 | 1.239 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 81 | -81 | 2.010 | |
C3H6O | Oxetane | 12 | A2 | 986 | 799 | -187 | 1.235 | |
C3H6O | Oxetane | 18 | B1 | 90 | -82 | -172 | -1.098 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 174 | 113 | 0.350 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 169 | -55 | 1.327 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 658 | -2421 | 4.682 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.477 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 460 | 165 | 0.641 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.310 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 182 | -45 | 1.244 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 84 | -33 | 1.400 |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.343 | |
C6H8 | (E)-hexa-1,3,5-triene | 36 | Bu | 170 | 137 | -33 | 1.244 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 355 | -95 | 1.268 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 261 | -89 | 1.344 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 215 | 71 | 0.671 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 341 | -115 | 1.335 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 129 | -41 | 1.320 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 361 | 127 | 0.648 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 876 | -260 | 1.297 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 160 | -104 | 1.654 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 107 | -251 | 3.346 |
HCCN | cyanomethylene | 5 | Π | 129 | -143 | -272 | -0.904 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.272 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 327 | -75 | 1.231 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 232 | -101 | 1.436 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 330 | -75 | 1.229 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1212 | -579 | 1.477 | |
GeF4 | Germanium tetrafluoride | 4 | T2 | 274 | 224 | -49 | 1.219 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 181 | -47 | 1.261 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 299 | -70 | 1.233 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 266 | -62 | 1.232 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 326 | -92 | 1.281 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 212 | -53 | 1.249 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 139 | 76 | 0.453 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 445 | -108 | 1.243 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 299 | -88 | 1.293 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 202 | 93 | 0.539 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 79 | -32 | 1.408 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 408 | 124 | 0.695 | |
C3 | carbon trimer | 3 | Πu | 63 | 135 | 71 | 0.471 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1124 | 374 | 0.667 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 573 | 292 | 0.491 | |
HSSSH | trisulfane | 5 | A' | 240 | 194 | -46 | 1.239 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 676 | -279 | 1.413 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1899 | -1050 | 1.553 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2078 | -861 | 1.414 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 477 | 209 | 0.562 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 316 | 115 | 0.637 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 938 | -207 | 1.221 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 637 | -190 | 1.298 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 609 | -176 | 1.289 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 196 | -363 | 2.846 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 407 | -255 | 1.628 | |
B2H6 | Diborane | 14 | B2u | 369 | 269 | -100 | 1.372 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 606 | 366 | 0.396 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 765 | -271 | 1.355 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1011 | -398 | 1.393 | |
H2OH2O | water dimer | 6 | A' | 311 | 466 | 155 | 0.667 | |
H2OH2O | water dimer | 7 | A' | 143 | 269 | 126 | 0.531 | |
H2OH2O | water dimer | 8 | A' | 103 | 206 | 103 | 0.501 | |
H2OH2O | water dimer | 10 | A" | 523 | 819 | 296 | 0.639 | |
H2OH2O | water dimer | 11 | A" | 108 | 199 | 91 | 0.544 | |
H2OH2O | water dimer | 12 | A" | 88 | 160 | 72 | 0.550 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 253 | -122 | 1.484 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 119 | 71 | 0.402 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 181 | -43 | 1.240 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 579 | 264 | 0.544 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 179 | -91 | 1.509 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1042 | -254 | 1.244 |