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
B3LYPultrafine/6-31+G**
Calculated values were scaled by 0.9627.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 67 | -26 | 1.396 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 302 | 102 | 0.661 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 201 | -61 | 1.306 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 111 | -61 | 1.556 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 126 | -40 | 1.316 |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 986 | 522 | 0.470 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.249 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 69 | -22 | 1.328 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.531 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 809 | -342 | 1.423 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2985 | 2714 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.743 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 31 | -29 | 1.948 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 980 | -411 | 1.420 | |
C3H6O | Oxetane | 18 | B1 | 90 | 52 | -38 | 1.728 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 166 | 105 | 0.367 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 672 | -2407 | 4.582 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.475 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 449 | 154 | 0.657 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.336 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 94 | -23 | 1.247 |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.347 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 274 | -176 | 1.640 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 268 | -82 | 1.305 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 575 | -172 | 1.299 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 130 | -40 | 1.311 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 129 | -45 | 1.346 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 411 | 177 | 0.569 |
HCCN | cyanomethylene | 5 | Π | 129 | -239 | -368 | -0.540 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.648 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.270 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 177 | -225 | 2.271 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 303 | 96 | 0.683 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 320 | -98 | 1.308 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 791 | -313 | 1.396 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 130 | 67 | 0.483 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 200 | 91 | 0.544 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -112 | -308 | -1.752 | |
C3 | carbon trimer | 3 | Πu | 63 | 179 | 115 | 0.355 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 553 | 272 | 0.508 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1569 | -614 | 1.391 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2172 | 571 | 0.737 | |
HSSSH | trisulfane | 5 | A' | 240 | 192 | -48 | 1.250 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 735 | -220 | 1.299 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 641 | -168 | 1.262 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 652 | -175 | 1.268 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 537 | -248 | 1.462 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 217 | -342 | 2.577 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 410 | -252 | 1.613 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 357 | 121 | 0.662 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 601 | 361 | 0.399 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 456 | -144 | 1.315 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1052 | -357 | 1.340 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 461 | 153 | 0.668 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 283 | -209 | 1.736 | |
H2OH2O | water dimer | 8 | A' | 103 | 166 | 63 | 0.619 | |
H2OH2O | water dimer | 11 | A" | 108 | 176 | 68 | 0.613 | |
H2OH2O | water dimer | 12 | A" | 88 | 143 | 55 | 0.614 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 386 | -154 | 1.399 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 174 | -315 | 2.807 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2216 | 595 | 0.731 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 340 | -150 | 1.443 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -302 | 1.615 | |
ONNO | NO dimer | 2 | A1 | 239 | 387 | 148 | 0.618 | |
ONNO | NO dimer | 3 | A1 | 135 | 285 | 150 | 0.472 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 217 | 100 | 0.540 |
ONNO | NO dimer | 6 | B2 | 429 | 689 | 260 | 0.623 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 162 | 62 | 0.618 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 216 | -54 | 1.250 |