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-pVDZ
Calculated values were scaled by 0.9673.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 304 | 104 | 0.659 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 256 | -70 | 1.274 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 309 | -87 | 1.281 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 185 | -77 | 1.417 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 119 | -53 | 1.447 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.244 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 72 | -19 | 1.257 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 401 | -1041 | 3.592 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 812 | -339 | 1.418 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2994 | 2723 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.743 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 28 | -32 | 2.170 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 172 | -310 | 2.794 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 978 | -413 | 1.423 | |
C3H6O | Oxetane | 18 | B1 | 90 | -23 | -113 | -3.829 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 989 | -239 | 1.241 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -42 | -103 | -1.462 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -188 | -413 | -1.189 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 192 | -56 | 1.288 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 661 | -2418 | 4.657 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.335 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 737 | -259 | 1.352 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 234 | -216 | 1.923 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 261 | -76 | 1.291 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 257 | -93 | 1.360 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 585 | -162 | 1.276 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -335 | -706 | -1.110 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 417 | 183 | 0.561 |
HCCN | cyanomethylene | 5 | Π | 129 | -362 | -491 | -0.356 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 342 | -87 | 1.254 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 287 | 97 | 0.661 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 54 | -348 | 7.440 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 756 | -1034 | 2.368 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 181 | -47 | 1.262 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 316 | -102 | 1.323 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 810 | -293 | 1.362 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 190 | -75 | 1.393 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -62 | -259 | -3.147 | |
C3 | carbon trimer | 3 | Πu | 63 | -112 | -176 | -0.564 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 187 | -136 | 1.732 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 569 | 288 | 0.494 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1566 | -617 | 1.394 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2168 | 567 | 0.739 | |
HSSSH | trisulfane | 5 | A' | 240 | 191 | -49 | 1.254 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 150 | -40 | 1.264 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 620 | -190 | 1.306 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 644 | -183 | 1.283 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 545 | -240 | 1.441 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 197 | -362 | 2.841 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 381 | -281 | 1.739 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 352 | -95 | 1.271 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 594 | 354 | 0.404 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.334 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 456 | -144 | 1.315 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1037 | -372 | 1.359 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 465 | 157 | 0.662 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 279 | -213 | 1.761 | |
H2OH2O | water dimer | 8 | A' | 103 | 158 | 55 | 0.653 | |
H2OH2O | water dimer | 11 | A" | 108 | 157 | 49 | 0.688 | |
H2OH2O | water dimer | 12 | A" | 88 | 131 | 43 | 0.672 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 226 | -149 | 1.658 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 91 | 43 | 0.524 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 329 | -83 | 1.254 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 381 | -159 | 1.416 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2973 | 765 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2191 | 570 | 0.740 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 324 | -166 | 1.513 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 487 | -305 | 1.626 | |
ONNO | NO dimer | 2 | A1 | 239 | 400 | 160 | 0.599 | |
ONNO | NO dimer | 3 | A1 | 135 | 287 | 152 | 0.469 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 228 | 111 | 0.514 |
ONNO | NO dimer | 6 | B2 | 429 | 683 | 254 | 0.628 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 60 | -40 | 1.655 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 203 | -67 | 1.330 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 165 | -47 | 1.283 |