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
BLYP/aug-cc-pVTZ
Calculated values were scaled by 0.9966.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 270 | -56 | 1.209 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 329 | -67 | 1.204 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 193 | -69 | 1.361 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 232 | -57 | 1.246 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 112 | -60 | 1.538 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 228 | -48 | 1.212 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 52 | -14 | 1.279 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.253 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 97 | -21 | 1.219 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 71 | -20 | 1.287 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.513 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 806 | -345 | 1.427 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2939 | 1478 | 0.497 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2996 | 2725 | 0.090 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 35 | -25 | 1.693 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 682 | -206 | 1.302 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 949 | -442 | 1.465 | |
C3H6O | Oxetane | 12 | A2 | 986 | 814 | -172 | 1.211 | |
C3H6O | Oxetane | 18 | B1 | 90 | 26 | -64 | 3.513 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 948 | -280 | 1.295 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -188 | -412 | -1.192 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 653 | -2426 | 4.713 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 736 | -260 | 1.354 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 279 | -171 | 1.611 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 265 | -85 | 1.322 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 549 | -198 | 1.361 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -772 | -1144 | -0.481 |
H2CC- | vinylidene anion | 5 | B2 | 2606 | 2050 | -556 | 1.271 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 288 | 98 | 0.659 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 179 | -223 | 2.245 | |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 1439 | -294 | 1.204 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 440 | -92 | 1.209 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 289 | -64 | 1.221 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 241 | -87 | 1.364 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 346 | -96 | 1.278 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 494 | -148 | 1.300 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 315 | -103 | 1.327 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 812 | -292 | 1.360 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 176 | -89 | 1.506 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 139 | -57 | 1.410 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 262 | -61 | 1.234 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 517 | -136 | 1.263 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 346 | -73 | 1.210 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 543 | 262 | 0.518 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 201 | -49 | 1.243 | |
HSSSH | trisulfane | 5 | A' | 240 | 186 | -54 | 1.288 | |
Br3- | tribromide anion | 2 | Σu | 214 | 174 | -40 | 1.229 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 603 | -207 | 1.343 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 656 | -171 | 1.260 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 540 | -245 | 1.454 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 213 | -346 | 2.622 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 409 | -253 | 1.617 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 353 | 117 | 0.669 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 611 | 371 | 0.393 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 787 | -249 | 1.317 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 456 | -144 | 1.316 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1054 | -355 | 1.337 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 447 | 139 | 0.689 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 275 | -217 | 1.790 | |
H2OH2O | water dimer | 8 | A' | 103 | 152 | 49 | 0.679 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 386 | -96 | 1.249 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 243 | -76 | 1.314 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 176 | -48 | 1.272 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 414 | -85 | 1.205 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 310 | -102 | 1.330 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 385 | -155 | 1.403 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 360 | -129 | 1.359 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2176 | 555 | 0.745 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 341 | -149 | 1.437 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 495 | -298 | 1.602 | |
ONNO | NO dimer | 2 | A1 | 239 | 371 | 132 | 0.645 | |
ONNO | NO dimer | 3 | A1 | 135 | 250 | 115 | 0.539 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 224 | 107 | 0.522 |
ONNO | NO dimer | 6 | B2 | 429 | 642 | 213 | 0.668 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 203 | -203 | 1.999 | |
ClONO | chlorine nitrite | 5 | A' | 270 | -190 | -460 | -1.417 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 162 | -50 | 1.312 |