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=FULL/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 | 215 | -47 | 1.216 | |
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 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 76 | -213 | 3.812 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 129 | -43 | 1.334 | |
C10H8 | naphthalene | 27 | B2g | 770 | 613 | -157 | 1.256 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 101 | -21 | 1.205 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 430 | -1012 | 3.352 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 854 | -297 | 1.347 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3124 | 2853 | 0.087 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 117 | -71 | 1.609 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 307 | -86 | 1.278 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.879 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 395 | -87 | 1.219 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1048 | -343 | 1.328 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1295 | 405 | 0.687 | |
C3H6O | Oxetane | 18 | B1 | 90 | 64 | -26 | 1.410 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -203 | -427 | -1.104 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 688 | -2391 | 4.478 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 209 | -50 | 1.237 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 767 | -229 | 1.298 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -144 | -594 | -3.131 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 280 | -57 | 1.205 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 394 | 137 | 0.651 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 286 | -64 | 1.224 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 615 | -132 | 1.215 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 460 | -146 | 1.317 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 691 | 209 | 0.698 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 475 | 241 | 0.492 |
HCCN | cyanomethylene | 5 | Π | 129 | -352 | -480 | -0.367 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 312 | 122 | 0.608 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -141 | -543 | -2.844 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1094 | -696 | 1.636 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 29 | -43 | 2.453 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 511 | -105 | 1.205 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 329 | -89 | 1.269 | |
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 | 141 | 78 | 0.448 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 548 | 267 | 0.513 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1641 | -542 | 1.330 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2270 | 669 | 0.705 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 735 | -220 | 1.299 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 652 | -158 | 1.242 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 689 | -138 | 1.201 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 573 | -212 | 1.369 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 223 | -336 | 2.508 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 418 | -244 | 1.582 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 363 | 127 | 0.650 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 624 | 384 | 0.384 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 813 | -223 | 1.275 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 485 | -115 | 1.237 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1104 | -305 | 1.277 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 16532 | 15684 | 0.051 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 470 | 162 | 0.655 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 296 | -196 | 1.664 | |
H2OH2O | water dimer | 7 | A' | 143 | 225 | 82 | 0.635 | |
H2OH2O | water dimer | 11 | A" | 108 | 183 | 75 | 0.590 | |
H2OH2O | water dimer | 12 | A" | 88 | 40 | -48 | 2.212 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 264 | -55 | 1.208 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 186 | -38 | 1.205 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 343 | -69 | 1.201 | |
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 | 123 | 0.661 | |
ONNO | NO dimer | 3 | A1 | 135 | 309 | 174 | 0.435 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 256 | 139 | 0.457 |
ONNO | NO dimer | 6 | B2 | 429 | 675 | 246 | 0.636 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 224 | -46 | 1.203 |