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
HSEh1PBE/aug-cc-pVTZ
Calculated values were scaled by 0.9618.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 204 | -58 | 1.286 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 125 | -47 | 1.375 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.522 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.407 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2994 | 2723 | 0.091 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 222 | -56 | 1.251 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.676 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.526 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1010 | -381 | 1.377 | |
C3H6O | Oxetane | 18 | B1 | 90 | -26 | -115 | -3.500 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 665 | -2414 | 4.632 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 200 | -59 | 1.295 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.335 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 299 | -151 | 1.503 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.275 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 587 | -160 | 1.272 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 388 | 154 | 0.602 |
HCCN | cyanomethylene | 5 | Π | 129 | -253 | -382 | -0.510 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 210 | -192 | 1.915 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 686 | -1105 | 2.612 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 788 | -316 | 1.401 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 403 | 123 | 0.696 | |
C3 | carbon trimer | 3 | Πu | 63 | 50 | -13 | 1.262 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 595 | 314 | 0.472 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1552 | -631 | 1.406 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2148 | 547 | 0.745 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 630 | -179 | 1.284 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 643 | -184 | 1.286 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 572 | -213 | 1.371 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 196 | -363 | 2.849 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 401 | -261 | 1.652 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 337 | 101 | 0.699 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 251 | -76 | 1.300 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 596 | 356 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 779 | -257 | 1.330 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 474 | -126 | 1.266 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1023 | -386 | 1.377 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.634 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 296 | -196 | 1.661 | |
H2OH2O | water dimer | 8 | A' | 103 | 157 | 54 | 0.655 | |
H2OH2O | water dimer | 12 | A" | 88 | 127 | 39 | 0.694 | |
F3- | trifluoride anion | 2 | Σu | 550 | 411 | -139 | 1.340 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 258 | -117 | 1.455 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 87 | 39 | 0.553 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.364 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 310 | -179 | 1.575 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2964 | 756 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2241 | 620 | 0.723 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 337 | -153 | 1.455 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 497 | -295 | 1.595 | |
ONNO | NO dimer | 2 | A1 | 239 | 408 | 168 | 0.587 | |
ONNO | NO dimer | 3 | A1 | 135 | 305 | 170 | 0.441 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 224 | 107 | 0.523 |
ONNO | NO dimer | 6 | B2 | 429 | 730 | 301 | 0.588 |