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
B2PLYP=FULLultrafine/3-21G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 381 | 181 | 0.525 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 492 | -212 | 1.431 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.464 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 742 | -154 | 1.207 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 593 | -145 | 1.246 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.316 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 434 | -1008 | 3.324 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 846 | -515 | 1.608 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3071 | 1610 | 0.476 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3138 | 2174 | 0.307 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 206 | 79 | 0.617 |
C3F6 | hexafluoropropene | 21 | A" | 60 | -9 | -69 | -7.037 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 725 | -163 | 1.226 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1028 | -363 | 1.354 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1316 | 426 | 0.676 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 771 | 268 | 0.653 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 970 | -258 | 1.266 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 140 | 79 | 0.437 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 496 | 272 | 0.452 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 717 | -2361 | 4.291 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 234 | -61 | 1.262 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 819 | -177 | 1.217 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 192 | -258 | 2.340 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 449 | 192 | 0.572 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 559 | -188 | 1.337 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 550 | 178 | 0.676 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 477 | -129 | 1.271 |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1465 | -334 | 1.228 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 505 | -110 | 1.218 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 363 | -106 | 1.294 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 518 | -171 | 1.330 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 308 | 118 | 0.617 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 192 | -210 | 2.098 | |
TeO2 | Tellurium Dioxide | 2 | A1 | 282 | 234 | -48 | 1.203 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 117 | -254 | 3.173 |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1219 | -337 | 1.276 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 497 | -353 | 1.711 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 399 | -93 | 1.233 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 354 | 147 | 0.585 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1427 | -417 | 1.292 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 134 | 62 | 0.536 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 365 | -77 | 1.210 | |
O3 | Ozone | 2 | A1 | 705 | 536 | -169 | 1.315 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 342 | -76 | 1.222 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 27007 | 25896 | 0.041 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1938 | -406 | 1.210 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1045 | -273 | 1.261 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1076 | -321 | 1.298 | |
NO2+ | Nitrogen dioxide cation | 2 | Σu | 2362 | 1950 | -412 | 1.211 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 526 | -113 | 1.216 | |
N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 1015 | -246 | 1.243 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 167 | -98 | 1.582 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 185 | 76 | 0.588 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 568 | 288 | 0.493 | |
C3 | carbon trimer | 3 | Πu | 63 | 128 | 65 | 0.494 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 233 | -90 | 1.387 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 132 | -28 | 1.208 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 577 | 296 | 0.487 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 527 | 173 | 0.671 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 177 | -39 | 1.218 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1682 | -501 | 1.298 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2327 | 726 | 0.688 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 446 | -508 | 2.140 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1221 | -280 | 1.229 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2456 | -493 | 1.201 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 392 | 124 | 0.683 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 300 | 169 | 0.439 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 643 | 403 | 0.374 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 813 | -223 | 1.274 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.297 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1134 | -275 | 1.242 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 476 | 168 | 0.647 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.658 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 610 | -180 | 1.295 | |
H2OH2O | water dimer | 6 | A' | 311 | 548 | 237 | 0.567 | |
H2OH2O | water dimer | 7 | A' | 143 | 292 | 149 | 0.489 | |
H2OH2O | water dimer | 8 | A' | 103 | 213 | 110 | 0.483 | |
H2OH2O | water dimer | 10 | A" | 523 | 879 | 356 | 0.595 | |
H2OH2O | water dimer | 11 | A" | 108 | 226 | 118 | 0.478 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 265 | 107 | 0.596 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 384 | -156 | 1.406 | |
C5H6 | Propellane | 9 | A2" | 615 | 504 | -111 | 1.221 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 393 | -96 | 1.245 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3110 | 902 | 0.710 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2197 | 576 | 0.738 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.466 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 497 | -295 | 1.593 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1422 | -446 | 1.313 | |
ONNO | NO dimer | 2 | A1 | 239 | 448 | 209 | 0.534 | |
ONNO | NO dimer | 3 | A1 | 135 | 315 | 180 | 0.428 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 244 | 127 | 0.480 |
ONNO | NO dimer | 5 | B2 | 1789 | 1304 | -485 | 1.372 | |
ONNO | NO dimer | 6 | B2 | 429 | 669 | 240 | 0.641 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1398 | -387 | 1.277 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 506 | 290 | 0.427 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 247 | -223 | 1.902 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 309 | -68 | 1.222 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 165 | 65 | 0.607 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1368 | -347 | 1.254 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 225 | -45 | 1.201 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1055 | -432 | 1.409 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4103 | 409 | 0.900 |