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/aug-cc-pVTZ
Calculated values were scaled by 0.9906.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 287 | 87 | 0.697 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.295 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.244 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 416 | -1026 | 3.466 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 831 | -320 | 1.385 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3017 | 2746 | 0.090 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 228 | -50 | 1.218 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 117 | -71 | 1.610 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.588 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1041 | -350 | 1.337 | |
C3H6O | Oxetane | 12 | A2 | 986 | 796 | -190 | 1.238 | |
C3H6O | Oxetane | 18 | B1 | 90 | -83 | -173 | -1.085 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 105 | -119 | 2.128 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 647 | -2432 | 4.762 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.301 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.335 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 352 | -98 | 1.280 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 265 | -85 | 1.319 | |
C3H5+ | Allyl cation | 12 | B1 | 283 | 228 | -55 | 1.239 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 274 | -98 | 1.356 |
HCCN | cyanomethylene | 5 | Π | 129 | -89 | -218 | -1.447 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 272 | 82 | 0.698 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 316 | -86 | 1.270 | |
HClO4 | perchloric acid | 12 | A" | 191 | 153 | -38 | 1.248 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1227 | -564 | 1.459 | |
C3 | carbon trimer | 3 | Πu | 63 | -87 | -151 | -0.728 | |
HSSSH | trisulfane | 5 | A' | 240 | 197 | -43 | 1.219 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 756 | -198 | 1.262 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1955 | -994 | 1.508 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2152 | -787 | 1.366 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 455 | 187 | 0.588 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 937 | -208 | 1.221 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 640 | -187 | 1.292 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 614 | -171 | 1.279 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 194 | -365 | 2.889 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 406 | -256 | 1.629 | |
B2H6 | Diborane | 14 | B2u | 369 | 270 | -99 | 1.366 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 495 | -105 | 1.212 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1003 | -406 | 1.405 | |
H2OH2O | water dimer | 6 | A' | 311 | 458 | 147 | 0.680 | |
H2OH2O | water dimer | 7 | A' | 143 | 265 | 122 | 0.539 | |
H2OH2O | water dimer | 8 | A' | 103 | 192 | 89 | 0.538 | |
H2OH2O | water dimer | 10 | A" | 523 | 778 | 255 | 0.672 | |
H2OH2O | water dimer | 11 | A" | 108 | 159 | 51 | 0.679 | |
H2OH2O | water dimer | 12 | A" | 88 | 155 | 67 | 0.569 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 256 | -119 | 1.463 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 119 | 71 | 0.402 | |
ONNO | NO dimer | 2 | A1 | 239 | 419 | 180 | 0.571 | |
ONNO | NO dimer | 3 | A1 | 135 | 313 | 178 | 0.430 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 246 | 129 | 0.476 |
ONNO | NO dimer | 6 | B2 | 429 | 715 | 286 | 0.600 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 188 | -82 | 1.436 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 160 | -52 | 1.322 |