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/TZVP
Calculated values were scaled by 0.9886.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 310 | 110 | 0.644 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 197 | -65 | 1.331 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 103 | -69 | 1.672 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 53 | -13 | 1.245 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 566 | -121 | 1.215 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 95 | -27 | 1.278 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 75 | -16 | 1.221 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.510 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3003 | 2732 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.659 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 30 | -30 | 1.967 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 728 | -160 | 1.219 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 986 | -405 | 1.411 | |
C3H6O | Oxetane | 18 | B1 | 90 | 61 | -29 | 1.484 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 986 | -242 | 1.246 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -154 | -378 | -1.454 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 529 | -163 | 1.308 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 653 | -2426 | 4.716 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 195 | -64 | 1.326 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.349 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 195 | -255 | 2.312 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 272 | -65 | 1.239 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 253 | -97 | 1.382 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 574 | -173 | 1.301 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -227 | -598 | -1.640 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 400 | 166 | 0.585 |
HCCN | cyanomethylene | 5 | Π | 129 | -256 | -384 | -0.504 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.648 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 226 | -176 | 1.782 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1137 | -654 | 1.575 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 142 | -32 | 1.223 |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 432 | -100 | 1.232 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 186 | -42 | 1.225 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 284 | -69 | 1.244 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.534 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 231 | -97 | 1.419 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 339 | -103 | 1.305 | |
CaBr | Calcium monobromide | 1 | Σ | 284 | 234 | -50 | 1.214 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 523 | -119 | 1.228 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 309 | -109 | 1.352 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 844 | -260 | 1.308 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 194 | -71 | 1.369 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 88 | -23 | 1.267 | |
C3 | carbon trimer | 3 | Πu | 63 | 28 | -35 | 2.240 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 222 | -101 | 1.457 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 130 | -30 | 1.233 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1132 | 382 | 0.663 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 521 | -132 | 1.253 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 555 | 274 | 0.506 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 202 | -48 | 1.236 | |
HSSSH | trisulfane | 5 | A' | 240 | 190 | -50 | 1.260 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 780 | -175 | 1.224 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 609 | -200 | 1.328 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 938 | -207 | 1.221 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 649 | -178 | 1.275 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 575 | -210 | 1.366 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 215 | -344 | 2.600 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 408 | -254 | 1.621 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 350 | 114 | 0.674 | |
B2H6 | Diborane | 14 | B2u | 369 | 300 | -68 | 1.227 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 591 | 351 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 767 | -269 | 1.351 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 472 | -128 | 1.272 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1016 | -393 | 1.387 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 357 | -102 | 1.284 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 465 | 157 | 0.663 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 280 | -212 | 1.759 | |
H2OH2O | water dimer | 8 | A' | 103 | 154 | 51 | 0.670 | |
H2OH2O | water dimer | 12 | A" | 88 | 127 | 39 | 0.694 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 237 | -138 | 1.585 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 77 | 29 | 0.621 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 374 | -108 | 1.290 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 234 | -85 | 1.366 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 169 | -55 | 1.329 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 408 | -91 | 1.224 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 303 | -109 | 1.358 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.381 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 458 | -106 | 1.232 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 28 | -461 | 17.215 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2957 | 749 | 0.747 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2188 | 567 | 0.741 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 333 | -157 | 1.472 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 502 | -291 | 1.579 | |
ONNO | NO dimer | 2 | A1 | 239 | 378 | 138 | 0.634 | |
ONNO | NO dimer | 3 | A1 | 135 | 257 | 123 | 0.523 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 227 | 110 | 0.515 |
ONNO | NO dimer | 6 | B2 | 429 | 652 | 222 | 0.659 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 309 | -97 | 1.312 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 153 | -117 | 1.769 |