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
B2PLYP=FULL/cc-pVTZ
Calculated values were scaled by 0.9558.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 290 | 90 | 0.690 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 204 | -58 | 1.286 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 171 | -118 | 1.691 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 127 | -45 | 1.358 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.530 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 813 | -338 | 1.415 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2980 | 2709 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.716 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.623 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 997 | -394 | 1.395 | |
C3H6O | Oxetane | 18 | B1 | 90 | 18 | -72 | 5.097 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -157 | -381 | -1.427 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 667 | -2411 | 4.613 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 201 | -58 | 1.291 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 739 | -257 | 1.347 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 186 | -264 | 2.416 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.273 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 582 | -165 | 1.284 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 412 | 178 | 0.569 |
HCCN | cyanomethylene | 5 | Π | 129 | -305 | -433 | -0.423 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.652 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 163 | -239 | 2.462 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1108 | -683 | 1.616 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 28 | -44 | 2.590 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 498 | 218 | 0.562 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 156 | -40 | 1.256 | |
C3 | carbon trimer | 3 | Πu | 63 | 138 | 75 | 0.458 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 555 | 274 | 0.506 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1569 | -614 | 1.391 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2171 | 570 | 0.737 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 639 | -170 | 1.267 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 657 | -170 | 1.259 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 551 | -234 | 1.425 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 211 | -348 | 2.655 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 404 | -258 | 1.639 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 350 | 114 | 0.674 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 599 | 359 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 781 | -255 | 1.326 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 461 | -139 | 1.301 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1048 | -361 | 1.344 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 471 | 163 | 0.654 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 288 | -204 | 1.709 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.380 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2964 | 756 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2152 | 531 | 0.753 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 335 | -155 | 1.461 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 508 | -284 | 1.559 | |
ONNO | NO dimer | 2 | A1 | 239 | 354 | 114 | 0.676 | |
ONNO | NO dimer | 3 | A1 | 135 | 296 | 161 | 0.455 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 243 | 126 | 0.481 |
ONNO | NO dimer | 6 | B2 | 429 | 662 | 232 | 0.649 |