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/aug-cc-pVTZ
Calculated values were scaled by 0.9652.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 196 | -66 | 1.338 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 117 | -55 | 1.467 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 71 | -20 | 1.289 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 397 | -1045 | 3.630 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 806 | -345 | 1.427 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2977 | 2706 | 0.091 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 202 | -75 | 1.370 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.709 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.631 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 982 | -409 | 1.416 | |
C3H6O | Oxetane | 18 | B1 | 90 | -30 | -120 | -2.973 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -50 | -274 | -4.523 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 194 | -54 | 1.280 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 662 | -2416 | 4.647 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.324 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.342 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 235 | -215 | 1.913 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 270 | -80 | 1.297 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 574 | -173 | 1.302 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 233 | -139 | 1.598 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 412 | 178 | 0.569 |
HCCN | cyanomethylene | 5 | Π | 129 | -293 | -422 | -0.441 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 287 | 97 | 0.661 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -13 | -415 | -31.220 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 817 | -974 | 2.193 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 6152 | 3241 | 0.473 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 797 | -307 | 1.385 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 195 | -70 | 1.359 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 578 | 297 | 0.487 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1572 | -611 | 1.388 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2175 | 574 | 0.736 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 148 | -42 | 1.284 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 625 | -184 | 1.295 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 647 | -180 | 1.278 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 547 | -238 | 1.435 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 189 | -370 | 2.951 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 385 | -277 | 1.720 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 590 | 350 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 785 | -251 | 1.319 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 460 | -140 | 1.303 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1044 | -365 | 1.350 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 472 | 164 | 0.652 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 289 | -203 | 1.700 | |
H2OH2O | water dimer | 8 | A' | 103 | 152 | 49 | 0.677 | |
H2OH2O | water dimer | 11 | A" | 108 | 158 | 50 | 0.686 | |
H2OH2O | water dimer | 12 | A" | 88 | 129 | 41 | 0.682 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 258 | -117 | 1.455 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 90 | 42 | 0.533 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 385 | -155 | 1.401 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2958 | 750 | 0.747 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2190 | 569 | 0.740 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 325 | -165 | 1.508 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -302 | 1.614 | |
ONNO | NO dimer | 2 | A1 | 239 | 402 | 162 | 0.596 | |
ONNO | NO dimer | 3 | A1 | 135 | 279 | 145 | 0.482 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 228 | 111 | 0.513 |
ONNO | NO dimer | 6 | B2 | 429 | 686 | 257 | 0.626 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 317 | -89 | 1.280 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 214 | -56 | 1.261 |