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=FULLultrafine/6-311G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 358 | 158 | 0.558 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 213 | -49 | 1.228 | |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 89 | 28 | 0.686 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 483 | -221 | 1.457 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.409 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 740 | -156 | 1.211 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 573 | -165 | 1.289 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 129 | -43 | 1.336 | |
C10H8 | naphthalene | 27 | B2g | 770 | 613 | -157 | 1.256 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 101 | -21 | 1.209 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 430 | -1012 | 3.352 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 855 | -296 | 1.346 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3124 | 2853 | 0.087 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 307 | -86 | 1.278 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 35 | -25 | 1.700 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1048 | -343 | 1.327 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1296 | 406 | 0.687 | |
C3H6O | Oxetane | 18 | B1 | 90 | 68 | -22 | 1.323 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -203 | -427 | -1.104 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 688 | -2391 | 4.477 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 767 | -229 | 1.298 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -143 | -593 | -3.156 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 280 | -57 | 1.202 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 395 | 139 | 0.649 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 287 | -63 | 1.222 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 615 | -132 | 1.215 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 460 | -146 | 1.317 |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 313 | 123 | 0.608 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -141 | -543 | -2.844 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 29 | -43 | 2.453 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 329 | -89 | 1.270 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 158 | 49 | 0.692 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 543 | 263 | 0.516 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 139 | -57 | 1.409 | |
C3 | carbon trimer | 3 | Πu | 63 | 142 | 78 | 0.448 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 548 | 267 | 0.513 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1642 | -541 | 1.329 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2272 | 671 | 0.705 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 735 | -219 | 1.298 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 652 | -158 | 1.242 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 620 | 380 | 0.387 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 810 | -226 | 1.278 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 483 | -117 | 1.241 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1101 | -308 | 1.280 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 16532 | 15684 | 0.051 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 471 | 163 | 0.654 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 296 | -196 | 1.662 | |
H2OH2O | water dimer | 7 | A' | 143 | 225 | 82 | 0.635 | |
H2OH2O | water dimer | 8 | A' | 103 | 148 | 45 | 0.696 | |
H2OH2O | water dimer | 11 | A" | 108 | 184 | 76 | 0.586 | |
H2OH2O | water dimer | 12 | A" | 88 | 54 | -34 | 1.644 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 264 | -55 | 1.209 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 185 | -39 | 1.208 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 343 | -69 | 1.202 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 410 | -130 | 1.316 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 406 | -83 | 1.205 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3105 | 897 | 0.711 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2252 | 631 | 0.720 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 352 | -138 | 1.391 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 544 | -248 | 1.457 | |
ONNO | NO dimer | 2 | A1 | 239 | 362 | 122 | 0.662 | |
ONNO | NO dimer | 3 | A1 | 135 | 310 | 176 | 0.434 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 256 | 139 | 0.458 |
ONNO | NO dimer | 6 | B2 | 429 | 675 | 246 | 0.636 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 224 | -46 | 1.205 |