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
B2PLYP/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 | 384 | 184 | 0.521 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 492 | -212 | 1.431 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.464 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 743 | -153 | 1.206 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 592 | -146 | 1.247 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 481 | 192 | 0.600 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 135 | -37 | 1.272 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 434 | -1008 | 3.323 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 846 | -515 | 1.609 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3072 | 1611 | 0.476 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3138 | 2174 | 0.307 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 314 | -63 | 1.202 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 102 | -86 | 1.848 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 180 | 121 | 0.329 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 206 | 79 | 0.617 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 19 | -41 | 3.157 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 725 | -163 | 1.226 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 735 | -190 | 1.258 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 223 | -259 | 2.163 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1026 | -365 | 1.355 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1316 | 426 | 0.676 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 771 | 268 | 0.652 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 970 | -258 | 1.267 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 139 | 78 | 0.438 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 496 | 272 | 0.451 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 718 | -2361 | 4.289 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 212 | -47 | 1.221 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 234 | -61 | 1.262 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 818 | -178 | 1.217 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 194 | -256 | 2.318 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 445 | 189 | 0.576 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 559 | -188 | 1.336 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 496 | -154 | 1.311 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 547 | 175 | 0.680 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 477 | -130 | 1.273 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 447 | 213 | 0.524 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 469 | -101 | 1.215 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 171 | -164 | 1.957 | |
HCCN | cyanomethylene | 4 | Π | 383 | 585 | 202 | 0.655 | |
HCCN | cyanomethylene | 5 | Π | 129 | 250 | 121 | 0.515 | |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1465 | -334 | 1.228 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 504 | -111 | 1.220 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 362 | -107 | 1.296 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 518 | -171 | 1.329 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 308 | 118 | 0.617 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 190 | -212 | 2.118 | |
TeO2 | Tellurium Dioxide | 2 | A1 | 282 | 234 | -48 | 1.203 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 957 | -834 | 1.871 | |
HNO3 | Nitric acid | 4 | A' | 1325 | 1104 | -221 | 1.200 | |
HNO3 | Nitric acid | 7 | A' | 579 | 482 | -97 | 1.200 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 117 | -254 | 3.174 |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1219 | -337 | 1.276 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 948 | -925 | 1.976 | |
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 | 353 | 146 | 0.587 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1427 | -417 | 1.292 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 133 | 61 | 0.541 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 367 | -75 | 1.204 | |
O3 | Ozone | 2 | A1 | 705 | 536 | -169 | 1.314 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 343 | -75 | 1.218 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 32142 | 31031 | 0.035 | |
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 | 1.299 | |
NO2+ | Nitrogen dioxide cation | 2 | Σu | 2362 | 1950 | -412 | 1.211 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 526 | -113 | 1.215 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 185 | 76 | 0.590 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 567 | 287 | 0.493 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 71 | -41 | 1.578 | |
C3 | carbon trimer | 3 | Πu | 63 | 126 | 63 | 0.502 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 229 | -94 | 1.412 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 132 | -28 | 1.216 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 577 | 296 | 0.487 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 526 | 172 | 0.673 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 177 | -39 | 1.218 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1680 | -503 | 1.299 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2324 | 723 | 0.689 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 444 | -510 | 2.148 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1221 | -280 | 1.229 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2455 | -494 | 1.201 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 392 | 124 | 0.684 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 579 | -206 | 1.357 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 253 | -306 | 2.211 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 430 | -232 | 1.539 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 384 | 148 | 0.615 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 298 | 166 | 0.442 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 644 | 404 | 0.373 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 816 | -220 | 1.269 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.296 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1136 | -273 | 1.240 | |
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 | 611 | -179 | 1.293 | |
H2OH2O | water dimer | 6 | A' | 311 | 548 | 237 | 0.567 | |
H2OH2O | water dimer | 7 | A' | 143 | 293 | 150 | 0.488 | |
H2OH2O | water dimer | 8 | A' | 103 | 215 | 112 | 0.478 | |
H2OH2O | water dimer | 10 | A" | 523 | 879 | 356 | 0.595 | |
H2OH2O | water dimer | 11 | A" | 108 | 229 | 121 | 0.472 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 259 | 101 | 0.609 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 384 | -156 | 1.406 | |
C5H6 | Propellane | 9 | A2" | 615 | 503 | -112 | 1.222 | |
BrONO2 | Bromine nitrate | 2 | A' | 1288 | 1059 | -229 | 1.217 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 601 | -127 | 1.212 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 391 | -98 | 1.249 | |
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 | 498 | -294 | 1.591 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1424 | -444 | 1.312 | |
ONNO | NO dimer | 2 | A1 | 239 | 447 | 208 | 0.535 | |
ONNO | NO dimer | 3 | A1 | 135 | 316 | 181 | 0.426 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 244 | 127 | 0.479 |
ONNO | NO dimer | 5 | B2 | 1789 | 1306 | -483 | 1.370 | |
ONNO | NO dimer | 6 | B2 | 429 | 669 | 240 | 0.642 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1397 | -388 | 1.278 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 506 | 290 | 0.427 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 250 | -220 | 1.882 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 309 | -68 | 1.222 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 164 | 64 | 0.610 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1368 | -347 | 1.253 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 225 | -45 | 1.202 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1055 | -432 | 1.409 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4104 | 410 | 0.900 |