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/6-31+G**
Calculated values were scaled by 0.9886.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 312 | 112 | 0.642 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.298 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 103 | -69 | 1.673 | |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 988 | 524 | 0.470 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.263 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 68 | -23 | 1.337 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.514 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3015 | 2744 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.721 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 29 | -31 | 2.070 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 984 | -407 | 1.414 | |
C3H6O | Oxetane | 12 | A2 | 986 | 808 | -178 | 1.220 | |
C3H6O | Oxetane | 18 | B1 | 90 | -41 | -131 | -2.180 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 999 | -229 | 1.229 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 164 | 103 | 0.373 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -148 | -372 | -1.518 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 662 | -2417 | 4.654 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 450 | 155 | 0.656 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.321 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.350 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 291 | -159 | 1.548 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 242 | -95 | 1.393 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 259 | -91 | 1.351 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 578 | -169 | 1.292 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 532 | -118 | 1.222 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -524 | -896 | -0.709 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 417 | 183 | 0.561 |
HCCN | cyanomethylene | 5 | Π | 129 | -268 | -397 | -0.482 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.639 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 231 | -171 | 1.737 | |
GeF4 | Germanium tetrafluoride | 4 | T2 | 274 | 224 | -50 | 1.222 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 432 | -100 | 1.230 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 178 | -50 | 1.279 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 283 | -70 | 1.247 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 306 | 99 | 0.677 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 237 | -91 | 1.384 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 340 | -102 | 1.299 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 518 | -124 | 1.239 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 311 | -107 | 1.346 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 852 | -251 | 1.295 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 184 | -81 | 1.441 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 188 | 79 | 0.579 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 84 | -28 | 1.331 | |
C3 | carbon trimer | 3 | Πu | 63 | 119 | 56 | 0.533 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 242 | -81 | 1.334 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1136 | 386 | 0.660 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 523 | -130 | 1.249 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 554 | 273 | 0.507 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 187 | -63 | 1.335 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1573 | -610 | 1.388 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2176 | 575 | 0.736 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 697 | -165 | 1.237 | |
HSSSH | trisulfane | 5 | A' | 240 | 192 | -48 | 1.253 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 644 | -165 | 1.256 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 942 | -203 | 1.216 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 647 | -180 | 1.278 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 575 | -210 | 1.365 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 215 | -344 | 2.594 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 411 | -251 | 1.610 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 355 | 119 | 0.664 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 597 | 357 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 765 | -271 | 1.354 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 472 | -128 | 1.271 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1025 | -384 | 1.375 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 466 | 158 | 0.660 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 280 | -212 | 1.759 | |
H2OH2O | water dimer | 7 | A' | 143 | 214 | 71 | 0.667 | |
H2OH2O | water dimer | 8 | A' | 103 | 178 | 75 | 0.580 | |
H2OH2O | water dimer | 11 | A" | 108 | 187 | 79 | 0.577 | |
H2OH2O | water dimer | 12 | A" | 88 | 150 | 62 | 0.586 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 380 | -102 | 1.270 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 239 | -80 | 1.333 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 168 | -56 | 1.330 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 407 | -92 | 1.227 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 310 | -102 | 1.330 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 388 | -152 | 1.391 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 132 | -357 | 3.709 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2978 | 770 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2183 | 562 | 0.743 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.478 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -293 | 1.587 | |
ONNO | NO dimer | 2 | A1 | 239 | 375 | 136 | 0.638 | |
ONNO | NO dimer | 3 | A1 | 135 | 269 | 134 | 0.501 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 222 | 105 | 0.526 |
ONNO | NO dimer | 6 | B2 | 429 | 656 | 227 | 0.655 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 145 | 45 | 0.692 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 308 | -98 | 1.318 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 153 | -117 | 1.770 |