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/3-21G*
Calculated values were scaled by 0.9598.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 369 | 169 | 0.542 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 489 | -215 | 1.439 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 112 | -173 | 2.543 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 710 | -186 | 1.263 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 501 | 213 | 0.576 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 132 | -40 | 1.307 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 418 | -1024 | 3.446 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2941 | 1480 | 0.497 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3014 | 2050 | 0.320 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 299 | -78 | 1.262 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 100 | -88 | 1.884 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 197 | 70 | 0.645 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 18 | -42 | 3.372 | |
N2H4 | Hydrazine | 6 | A | 780 | 608 | -172 | 1.283 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1005 | -386 | 1.383 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 763 | 260 | 0.659 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 966 | -262 | 1.271 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 147 | 86 | 0.415 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 534 | 310 | 0.419 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 692 | -2386 | 4.446 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.284 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 224 | -71 | 1.318 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 785 | -211 | 1.269 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 261 | -189 | 1.724 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 406 | 150 | 0.631 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.273 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 222 | 78 | 0.648 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.324 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 542 | -205 | 1.378 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 503 | -147 | 1.293 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 551 | 179 | 0.675 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 474 | -132 | 1.279 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 406 | 172 | 0.577 |
HCCN | cyanomethylene | 4 | Π | 383 | 590 | 207 | 0.649 | |
HCCN | cyanomethylene | 5 | Π | 129 | 365 | 236 | 0.354 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 506 | -183 | 1.361 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 283 | -119 | 1.419 | |
HClO4 | perchloric acid | 12 | A" | 191 | 131 | -60 | 1.460 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 703 | -1087 | 2.546 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 701 | -249 | 1.355 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 70 | -301 | 5.324 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1456 | -417 | 1.286 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 622 | -228 | 1.366 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 341 | 134 | 0.606 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 257 | -85 | 1.331 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 135 | 63 | 0.534 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 783 | -321 | 1.410 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 194 | 85 | 0.562 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 418 | 138 | 0.670 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 74 | -37 | 1.506 | |
C3 | carbon trimer | 3 | Πu | 63 | 157 | 94 | 0.403 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 596 | 315 | 0.472 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 564 | 210 | 0.628 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 172 | -44 | 1.255 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1586 | -597 | 1.377 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2194 | 593 | 0.730 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 474 | -480 | 2.014 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1997 | -952 | 1.477 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2272 | -667 | 1.294 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 445 | 177 | 0.602 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1250 | -331 | 1.265 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 586 | -199 | 1.339 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 243 | -316 | 2.296 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 398 | -264 | 1.663 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 373 | 137 | 0.632 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 288 | 156 | 0.458 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 610 | 370 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 783 | -253 | 1.324 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 466 | -134 | 1.288 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1062 | -347 | 1.327 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 478 | 170 | 0.644 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 292 | -200 | 1.682 | |
H2OH2O | water dimer | 6 | A' | 311 | 554 | 243 | 0.562 | |
H2OH2O | water dimer | 7 | A' | 143 | 297 | 154 | 0.482 | |
H2OH2O | water dimer | 8 | A' | 103 | 201 | 98 | 0.512 | |
H2OH2O | water dimer | 10 | A" | 523 | 886 | 363 | 0.590 | |
H2OH2O | water dimer | 11 | A" | 108 | 222 | 114 | 0.486 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 250 | 93 | 0.630 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 224 | -151 | 1.672 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 118 | 70 | 0.407 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 373 | -167 | 1.447 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2977 | 769 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2209 | 588 | 0.734 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 319 | -171 | 1.535 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 456 | -337 | 1.739 | |
ONNO | NO dimer | 2 | A1 | 239 | 489 | 249 | 0.490 | |
ONNO | NO dimer | 3 | A1 | 135 | 313 | 179 | 0.430 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 224 | 107 | 0.522 |
ONNO | NO dimer | 5 | B2 | 1789 | 1428 | -362 | 1.253 | |
ONNO | NO dimer | 6 | B2 | 429 | 706 | 277 | 0.608 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 519 | 303 | 0.417 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 266 | -204 | 1.767 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 166 | 66 | 0.602 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1045 | -442 | 1.423 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 610 | 230 | 0.622 |