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/aug-cc-pVTZ
Calculated values were scaled by 0.961.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3CONH2 | Acetamide | 20 | A | 259 | 156 | -103 | 1.657 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.295 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 198 | -91 | 1.459 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.317 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 133 | -33 | 1.250 |
C10H8 | naphthalene | 35 | B2u | 1008 | 607 | -401 | 1.662 | |
C10H8 | naphthalene | 47 | B3u | 476 | 774 | 298 | 0.615 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.519 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2992 | 2721 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.712 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 51 | 24 | 0.529 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 165 | 106 | 0.358 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.564 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 990 | -401 | 1.405 | |
C3H6O | Oxetane | 18 | B1 | 90 | -45 | -135 | -1.987 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 43 | -18 | 1.420 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -64 | -288 | -3.502 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 663 | -2416 | 4.643 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 201 | -58 | 1.291 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 739 | -257 | 1.348 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 278 | -172 | 1.616 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 276 | -74 | 1.268 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 583 | -164 | 1.282 | |
CH3CHCH3 | Isopropyl radical | 5 | A' | 1468 | 2858 | 1390 | 0.514 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 408 | 174 | 0.574 |
HCCN | cyanomethylene | 5 | Π | 129 | -312 | -441 | -0.413 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 280 | -80 | 1.286 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 120 | -282 | 3.341 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1113 | -678 | 1.609 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 502 | 222 | 0.558 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 140 | -57 | 1.407 | |
C3 | carbon trimer | 3 | Πu | 63 | 123 | 60 | 0.516 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 555 | 274 | 0.507 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1573 | -610 | 1.387 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2177 | 576 | 0.735 | |
HSSSH | trisulfane | 1 | A' | 2548 | 196 | -2352 | 13.010 | |
HSSSH | trisulfane | 2 | A' | 865 | 323 | -542 | 2.680 | |
HSSSH | trisulfane | 5 | A' | 240 | 2562 | 2322 | 0.094 | |
HSSSH | trisulfane | 6 | A" | 2548 | 312 | -2236 | 8.159 | |
HSSSH | trisulfane | 7 | A" | 865 | 458 | -407 | 1.888 | |
HSSSH | trisulfane | 8 | A" | 480 | 837 | 357 | 0.573 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 623 | -186 | 1.298 | |
NH2BHNH2 | diaminoborane | 17 | B2 | 1351 | 1057 | -295 | 1.279 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 784 | -252 | 1.322 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 462 | -138 | 1.297 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1048 | -361 | 1.345 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 468 | 160 | 0.658 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.716 | |
H2OH2O | water dimer | 8 | A' | 103 | 153 | 50 | 0.674 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.378 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 338 | -152 | 1.448 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -279 | 1.545 | |
ONNO | NO dimer | 2 | A1 | 239 | 351 | 112 | 0.681 | |
ONNO | NO dimer | 3 | A1 | 135 | 285 | 150 | 0.472 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 238 | 121 | 0.493 |
ONNO | NO dimer | 6 | B2 | 429 | 663 | 233 | 0.648 |