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
PBE1PBE/TZVP
Calculated values were scaled by 0.9596.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 308 | 108 | 0.649 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.273 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 117 | -55 | 1.475 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.517 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.406 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2997 | 2726 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.653 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.791 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1011 | -380 | 1.376 | |
C3H6O | Oxetane | 18 | B1 | 90 | 68 | -22 | 1.324 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 668 | -2411 | 4.610 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.318 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.335 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 225 | -225 | 1.999 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 548 | -174 | 1.317 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 263 | -87 | 1.332 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.688 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.313 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 593 | -154 | 1.259 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 395 | 161 | 0.592 |
HCCN | cyanomethylene | 5 | Π | 129 | -265 | -393 | -0.487 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.645 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 209 | -193 | 1.927 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 707 | -1084 | 2.534 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 131 | -34 | 1.255 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 48 | -24 | 1.513 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 792 | -312 | 1.394 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 400 | 120 | 0.700 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 115 | -81 | 1.700 | |
C3 | carbon trimer | 3 | Πu | 63 | 93 | 29 | 0.683 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 584 | 303 | 0.481 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1551 | -632 | 1.407 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2147 | 546 | 0.746 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 745 | -210 | 1.282 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 625 | -185 | 1.295 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 646 | -181 | 1.281 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 572 | -213 | 1.372 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 200 | -359 | 2.793 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 401 | -261 | 1.652 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 338 | 102 | 0.698 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 597 | 357 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 775 | -261 | 1.337 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 475 | -125 | 1.263 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1026 | -383 | 1.374 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 356 | -103 | 1.290 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 483 | 175 | 0.638 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 294 | -198 | 1.672 | |
H2OH2O | water dimer | 8 | A' | 103 | 153 | 50 | 0.673 | |
H2OH2O | water dimer | 12 | A" | 88 | 131 | 43 | 0.674 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 247 | -128 | 1.519 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 397 | -143 | 1.361 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 32 | -457 | 15.191 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2961 | 753 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2250 | 629 | 0.720 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 336 | -154 | 1.457 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 502 | -290 | 1.579 | |
ONNO | NO dimer | 2 | A1 | 239 | 399 | 160 | 0.600 | |
ONNO | NO dimer | 3 | A1 | 135 | 297 | 163 | 0.452 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 223 | 106 | 0.524 |
ONNO | NO dimer | 6 | B2 | 429 | 724 | 294 | 0.593 |