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
B1B95/TZVP
Calculated values were scaled by 0.9569.
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 | 201 | -61 | 1.307 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 110 | -62 | 1.563 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 403 | -1039 | 3.581 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2997 | 2726 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -76 | 1.672 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.685 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1007 | -384 | 1.382 | |
C3H6O | Oxetane | 18 | B1 | 90 | 54 | -35 | 1.652 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 667 | -2412 | 4.618 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 195 | -64 | 1.326 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 744 | -252 | 1.338 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 202 | -248 | 2.229 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 550 | -173 | 1.315 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 367 | 110 | 0.699 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 259 | -91 | 1.350 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.688 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.316 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 136 | -35 | 1.256 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 588 | -159 | 1.271 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 412 | 178 | 0.567 |
HCCN | cyanomethylene | 5 | Π | 129 | -214 | -343 | -0.602 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.648 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 178 | -224 | 2.264 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 718 | -1073 | 2.495 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 49 | -23 | 1.475 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 792 | -312 | 1.393 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 402 | 122 | 0.697 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 145 | -51 | 1.353 | |
C3 | carbon trimer | 3 | Πu | 63 | 91 | 27 | 0.698 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 585 | 304 | 0.481 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1552 | -631 | 1.407 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2147 | 546 | 0.746 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 150 | -40 | 1.270 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 733 | -221 | 1.302 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 622 | -187 | 1.301 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 647 | -180 | 1.278 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 572 | -213 | 1.373 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 211 | -348 | 2.647 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 388 | -274 | 1.705 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 255 | -72 | 1.282 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 587 | 347 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.332 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 474 | -126 | 1.267 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1029 | -380 | 1.369 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 346 | -112 | 1.324 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 482 | 174 | 0.639 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 294 | -198 | 1.671 | |
H2OH2O | water dimer | 8 | A' | 103 | 149 | 46 | 0.692 | |
H2OH2O | water dimer | 12 | A" | 88 | 133 | 45 | 0.663 | |
F3- | trifluoride anion | 2 | Σu | 550 | 437 | -113 | 1.259 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 248 | -127 | 1.513 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 35 | -13 | 1.388 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.370 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 76 | -413 | 6.429 | |
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 | 332 | -158 | 1.476 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 498 | -294 | 1.591 | |
ONNO | NO dimer | 2 | A1 | 239 | 388 | 148 | 0.618 | |
ONNO | NO dimer | 3 | A1 | 135 | 321 | 187 | 0.418 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 224 | 107 | 0.522 |
ONNO | NO dimer | 6 | B2 | 429 | 711 | 282 | 0.604 |