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
mPW1PW91/aug-cc-pVTZ
Calculated values were scaled by 0.9581.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.289 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 125 | -47 | 1.380 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.545 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2988 | 2717 | 0.091 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 220 | -57 | 1.261 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.684 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.564 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1006 | -385 | 1.383 | |
C3H6O | Oxetane | 18 | B1 | 90 | 19 | -71 | 4.819 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 44 | -17 | 1.387 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 195 | -53 | 1.271 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2415 | 4.639 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.302 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 744 | -252 | 1.338 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 295 | -155 | 1.525 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 276 | -74 | 1.270 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 584 | -163 | 1.278 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 388 | 154 | 0.603 |
HCCN | cyanomethylene | 5 | Π | 129 | -258 | -387 | -0.499 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.653 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 191 | -211 | 2.106 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 686 | -1105 | 2.610 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 781 | -323 | 1.414 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 403 | 123 | 0.695 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 594 | 313 | 0.473 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 333 | -626 | 2.876 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1554 | -629 | 1.405 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2151 | 550 | 0.744 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 629 | -180 | 1.286 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 643 | -184 | 1.286 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 565 | -220 | 1.389 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 197 | -362 | 2.841 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 399 | -263 | 1.658 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 337 | 101 | 0.699 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 252 | -75 | 1.297 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.331 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.277 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1025 | -384 | 1.375 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 485 | 177 | 0.635 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 296 | -196 | 1.661 | |
F3- | trifluoride anion | 2 | Σu | 550 | 402 | -148 | 1.369 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 259 | -116 | 1.450 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 84 | 36 | 0.569 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.368 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 327 | -162 | 1.497 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2960 | 752 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2236 | 615 | 0.725 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 335 | -155 | 1.463 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 494 | -298 | 1.602 | |
ONNO | NO dimer | 1 | A1 | 1868 | 412 | -1456 | 4.531 | |
ONNO | NO dimer | 5 | B2 | 1789 | 731 | -1058 | 2.447 |