Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
B3LYP/6-311G*
Calculated values were scaled by 0.9663.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.632 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 188 | -52 | 1.278 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 99 | -38 | 1.379 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 173 | -86 | 1.496 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 70 | -23 | 1.329 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 341 | 141 | 0.587 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.273 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 306 | 92 | 0.699 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -440 | -524 | -0.191 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 458 | -246 | 1.537 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 112 | -173 | 2.542 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 703 | -193 | 1.274 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 532 | -206 | 1.386 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 195 | -94 | 1.483 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 116 | -56 | 1.482 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 52 | -16 | 1.295 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 216 | -60 | 1.278 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 37 | -73 | 2.987 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 53 | -13 | 1.250 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.244 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.507 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 814 | -337 | 1.414 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2922 | 1461 | 0.500 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2983 | 2712 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -75 | 1.656 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 58 | 31 | 0.467 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 164 | 105 | 0.359 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.306 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 136 | -118 | 1.872 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 105 | -135 | 2.277 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 996 | -395 | 1.397 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 305 | 102 | 0.665 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3481 | 881 | 0.747 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 262 | -66 | 1.254 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 69 | -93 | 2.333 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 165 | -59 | 1.361 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 660 | -2419 | 4.667 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 293 | 156 | 0.467 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 203 | -56 | 1.274 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 107 | -79 | 1.740 |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.350 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -116 | -566 | -3.879 | |
ZnO | zinc monoxide | 1 | Σ | 720 | 544 | -176 | 1.324 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 337 | -118 | 1.348 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 269 | -81 | 1.301 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 210 | 66 | 0.687 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 348 | -108 | 1.310 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 137 | -34 | 1.249 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 570 | -177 | 1.311 | |
CH2NH | Methanimine | 1 | A' | 3263 | 1055 | -2208 | 3.092 | |
CH2NH | Methanimine | 4 | A' | 1638 | 3006 | 1368 | 0.545 | |
CH2NH | Methanimine | 5 | A' | 1452 | 2906 | 1454 | 0.500 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 194 | -178 | 1.918 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 458 | -148 | 1.323 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 140 | -34 | 1.247 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 447 | 213 | 0.524 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 866 | -270 | 1.311 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 147 | -117 | 1.797 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 100 | -258 | 3.582 |
HCCN | cyanomethylene | 5 | Π | 129 | -235 | -364 | -0.548 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.643 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 277 | -83 | 1.298 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -72 | -474 | -5.588 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 693 | -1098 | 2.583 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 22 | -50 | 3.311 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 85 | -35 | 1.418 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 436 | -180 | 1.413 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 248 | -139 | 1.560 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 309 | -109 | 1.352 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 790 | -314 | 1.397 | |
S8 | Octasulfur | 3 | B1 | 411 | 321 | -90 | 1.281 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 145 | 82 | 0.436 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 300 | -87 | 1.291 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 85 | -112 | 2.317 | |
C3 | carbon trimer | 3 | Πu | 63 | 104 | 41 | 0.607 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 544 | 263 | 0.517 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | 52 | -23 | 1.438 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1564 | -619 | 1.396 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2164 | 563 | 0.740 | |
HSSSH | trisulfane | 5 | A' | 240 | 189 | -51 | 1.267 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 678 | -276 | 1.408 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 622 | -188 | 1.302 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 407 | -173 | 1.425 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 202 | -174 | 1.863 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 282 | -132 | 1.468 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 129 | -72 | 1.561 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 655 | -172 | 1.262 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 539 | -246 | 1.457 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 211 | -348 | 2.655 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 402 | -260 | 1.648 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 344 | 108 | 0.687 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 246 | -81 | 1.330 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 780 | -256 | 1.328 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.308 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1056 | -353 | 1.334 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 447 | 139 | 0.689 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 282 | -210 | 1.748 | |
H2OH2O | water dimer | 6 | A' | 311 | 445 | 134 | 0.699 | |
H2OH2O | water dimer | 7 | A' | 143 | 222 | 79 | 0.644 | |
H2OH2O | water dimer | 11 | A" | 108 | 181 | 73 | 0.595 | |
H2OH2O | water dimer | 12 | A" | 88 | -43 | -131 | -2.043 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -123 | 1.487 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.383 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 356 | -89 | 1.252 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 592 | 277 | 0.532 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 249 | -240 | 1.961 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2965 | 757 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2231 | 610 | 0.726 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 340 | -150 | 1.442 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -294 | 1.589 | |
ONNO | NO dimer | 2 | A1 | 239 | 391 | 151 | 0.613 | |
ONNO | NO dimer | 3 | A1 | 135 | 294 | 159 | 0.458 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 241 | 124 | 0.486 |
ONNO | NO dimer | 6 | B2 | 429 | 689 | 260 | 0.623 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 318 | -88 | 1.276 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 189 | -81 | 1.432 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 411 | -103 | 1.250 |