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=FULL/aug-cc-pVDZ
Calculated values were scaled by 0.9618.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 294 | 94 | 0.679 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 187 | -75 | 1.405 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 229 | -60 | 1.262 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 126 | -46 | 1.364 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.516 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3006 | 2735 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.738 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 35 | -25 | 1.708 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -316 | -798 | -1.524 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 980 | -411 | 1.420 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 71 | -19 | 1.263 | |
C3H6O | Oxetane | 18 | B1 | 90 | -43 | -133 | -2.096 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 981 | -247 | 1.252 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -57 | -118 | -1.078 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -205 | -429 | -1.096 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 198 | -50 | 1.251 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 659 | -2420 | 4.673 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.312 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 733 | -263 | 1.360 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 284 | -166 | 1.585 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 262 | -75 | 1.289 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 264 | -86 | 1.326 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 592 | -155 | 1.261 | |
CH3CHCH3 | Isopropyl radical | 5 | A' | 1468 | 2865 | 1397 | 0.512 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -184 | -556 | -2.017 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 411 | 177 | 0.569 |
HCCN | cyanomethylene | 5 | Π | 129 | -385 | -514 | -0.335 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.654 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 124 | -278 | 3.249 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1087 | -703 | 1.647 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 321 | -97 | 1.302 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 199 | -66 | 1.331 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 521 | 241 | 0.537 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -131 | -327 | -1.498 | |
C3 | carbon trimer | 3 | Πu | 63 | -81 | -144 | -0.786 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 151 | -172 | 2.136 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 540 | 259 | 0.520 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1565 | -618 | 1.395 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2166 | 565 | 0.739 | |
HSSSH | trisulfane | 5 | A' | 240 | 191 | -49 | 1.254 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 612 | -197 | 1.322 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 650 | -177 | 1.271 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 545 | -240 | 1.441 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 214 | -345 | 2.609 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 394 | -268 | 1.680 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 339 | 103 | 0.696 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 599 | 359 | 0.400 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 771 | -265 | 1.344 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 457 | -143 | 1.314 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1039 | -370 | 1.356 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 38471 | 37622 | 0.022 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 457 | 149 | 0.674 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 275 | -217 | 1.791 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 253 | -66 | 1.259 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 321 | -91 | 1.285 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.397 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2985 | 777 | 0.740 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2143 | 522 | 0.756 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 335 | -155 | 1.461 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -279 | 1.545 | |
ONNO | NO dimer | 2 | A1 | 239 | 345 | 105 | 0.694 | |
ONNO | NO dimer | 3 | A1 | 135 | 287 | 152 | 0.469 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 237 | 120 | 0.493 |
ONNO | NO dimer | 6 | B2 | 429 | 654 | 225 | 0.656 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 79 | -21 | 1.273 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 324 | -82 | 1.254 |