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
PBEPBEultrafine/aug-cc-pVDZ
Calculated values were scaled by 0.9939.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 302 | 102 | 0.661 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 261 | -65 | 1.247 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 315 | -81 | 1.256 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 172 | -90 | 1.521 | |
C2H2 | Acetylene | 4 | Πg | 612 | 495 | -117 | 1.237 | |
C2H2+ | acetylene cation | 5 | Πu | 837 | 679 | -158 | 1.233 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 108 | -64 | 1.587 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 226 | -50 | 1.220 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 54 | -12 | 1.231 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.252 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.239 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.495 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.406 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3028 | 2757 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.757 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 35 | -25 | 1.711 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 197 | -46 | 1.233 | |
CH(CN)3 | tricyanomethane | 12 | E | 149 | 123 | -26 | 1.215 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -72 | -554 | -6.733 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 983 | -408 | 1.416 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 72 | -18 | 1.257 | |
C3H6O | Oxetane | 12 | A2 | 986 | 803 | -183 | 1.228 | |
C3H6O | Oxetane | 18 | B1 | 90 | -29 | -119 | -3.047 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 994 | -234 | 1.235 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 15 | -46 | 4.131 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -274 | -499 | -0.817 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 199 | -49 | 1.247 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 652 | -2427 | 4.721 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.321 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 735 | -261 | 1.355 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 304 | -146 | 1.481 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 241 | -96 | 1.398 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 251 | -99 | 1.395 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 584 | -163 | 1.278 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -547 | -918 | -0.679 |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 432 | -93 | 1.214 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 394 | 160 | 0.594 |
HCCN | cyanomethylene | 5 | Π | 129 | -330 | -459 | -0.391 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 439 | -94 | 1.214 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 263 | -55 | 1.209 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 344 | -85 | 1.247 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.649 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 232 | -170 | 1.733 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1088 | -703 | 1.646 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 428 | -92 | 1.214 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 431 | -99 | 1.230 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 285 | -93 | 1.324 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 324 | -68 | 1.211 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 423 | -109 | 1.257 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 179 | -49 | 1.275 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 281 | -72 | 1.255 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 237 | -91 | 1.381 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 340 | -102 | 1.302 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 312 | -106 | 1.338 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 857 | -246 | 1.287 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 183 | -82 | 1.445 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 416 | -138 | 1.331 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 412 | -112 | 1.273 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 286 | -101 | 1.354 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 149 | -48 | 1.321 | |
C3 | carbon trimer | 3 | Πu | 63 | -152 | -215 | -0.418 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -184 | -507 | -1.756 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 113 | -47 | 1.414 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1141 | 391 | 0.657 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 536 | -117 | 1.219 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 564 | 283 | 0.498 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 201 | -49 | 1.244 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 337 | -72 | 1.212 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 415 | -89 | 1.214 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 485 | -108 | 1.222 | |
HSSSH | trisulfane | 5 | A' | 240 | 190 | -50 | 1.261 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 300 | -66 | 1.219 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 238 | -52 | 1.219 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 612 | -197 | 1.322 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 931 | -214 | 1.230 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 639 | -188 | 1.295 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 572 | -213 | 1.371 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 218 | -341 | 2.561 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.644 | |
B4H10 | Tetraborane(10) | 33 | B2 | 1064 | 880 | -184 | 1.210 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 344 | 108 | 0.686 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 355 | -92 | 1.260 | |
B2H6 | Diborane | 14 | B2u | 369 | 295 | -73 | 1.248 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 96 | -36 | 1.375 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 761 | -275 | 1.361 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 467 | -133 | 1.286 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1002 | -407 | 1.406 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 467 | 159 | 0.659 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 275 | -217 | 1.791 | |
H2OH2O | water dimer | 8 | A' | 103 | 163 | 60 | 0.631 | |
H2OH2O | water dimer | 11 | A" | 108 | 166 | 58 | 0.651 | |
H2OH2O | water dimer | 12 | A" | 88 | 129 | 41 | 0.682 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 224 | -151 | 1.674 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 104 | 56 | 0.461 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 380 | -102 | 1.270 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 243 | -76 | 1.310 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 171 | -53 | 1.310 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 410 | -89 | 1.216 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 305 | -107 | 1.351 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.394 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 297 | -192 | 1.648 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2981 | 773 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2186 | 565 | 0.741 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.480 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 497 | -295 | 1.594 | |
ONNO | NO dimer | 2 | A1 | 239 | 381 | 142 | 0.628 | |
ONNO | NO dimer | 3 | A1 | 135 | 273 | 139 | 0.492 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 226 | 109 | 0.517 |
ONNO | NO dimer | 6 | B2 | 429 | 666 | 236 | 0.645 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 45 | -55 | 2.227 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 316 | -90 | 1.284 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 157 | -113 | 1.720 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 156 | -56 | 1.362 |