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
PBEPBE/TZVP
Calculated values were scaled by 0.9888.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 310 | 110 | 0.646 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.297 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 107 | -65 | 1.611 | |
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 | 96 | -26 | 1.271 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 75 | -16 | 1.221 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.513 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 814 | -337 | 1.414 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3004 | 2733 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 115 | -73 | 1.639 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.864 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 729 | -159 | 1.219 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 986 | -405 | 1.411 | |
C3H6O | Oxetane | 12 | A2 | 986 | 812 | -174 | 1.214 | |
C3H6O | Oxetane | 18 | B1 | 90 | 51 | -38 | 1.747 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 985 | -243 | 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 | 652 | -2427 | 4.722 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.308 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.350 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 193 | -257 | 2.329 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 272 | -65 | 1.240 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 553 | -169 | 1.306 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 254 | -96 | 1.380 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 208 | 64 | 0.692 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.327 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 574 | -173 | 1.300 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -252 | -623 | -1.476 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 401 | 167 | 0.584 |
HCCN | cyanomethylene | 5 | Π | 129 | -255 | -384 | -0.505 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 316 | -69 | 1.217 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.648 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 226 | -176 | 1.782 | |
HClO4 | perchloric acid | 7 | A' | 548 | 443 | -105 | 1.238 | |
HClO4 | perchloric acid | 8 | A' | 405 | 332 | -73 | 1.220 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1137 | -653 | 1.574 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 142 | -32 | 1.223 |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 132 | -33 | 1.255 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 297 | -80 | 1.270 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 432 | -100 | 1.231 | |
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 | 233 | -95 | 1.408 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 341 | -101 | 1.296 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 519 | -123 | 1.237 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 310 | -108 | 1.349 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 844 | -260 | 1.308 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 194 | -71 | 1.369 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 421 | -133 | 1.315 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 420 | -104 | 1.248 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 294 | -93 | 1.317 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 63 | -48 | 1.767 | |
C3 | carbon trimer | 3 | Πu | 63 | 26 | -37 | 2.405 | |
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 | 1126 | 376 | 0.666 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 518 | -135 | 1.262 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 555 | 274 | 0.506 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 202 | -48 | 1.236 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1556 | -627 | 1.403 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2154 | 553 | 0.743 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 691 | -171 | 1.247 | |
HSSSH | trisulfane | 5 | A' | 240 | 190 | -50 | 1.261 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 780 | -175 | 1.224 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 213 | -60 | 1.280 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 609 | -200 | 1.328 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 353 | -106 | 1.299 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 464 | 156 | 0.664 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 279 | -213 | 1.761 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 235 | -140 | 1.595 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 76 | 28 | 0.628 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 373 | -109 | 1.291 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 233 | -86 | 1.367 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 168 | -56 | 1.334 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 407 | -92 | 1.225 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 305 | -107 | 1.349 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.380 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 461 | -103 | 1.222 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 333 | -157 | 1.472 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 502 | -291 | 1.579 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 298 | -108 | 1.363 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 151 | -119 | 1.790 | |
ONNO | NO dimer | 2 | A1 | 239 | 378 | 139 | 0.632 | |
ONNO | NO dimer | 3 | A1 | 135 | 259 | 124 | 0.520 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 228 | 111 | 0.513 |
ONNO | NO dimer | 6 | B2 | 429 | 652 | 222 | 0.659 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2957 | 749 | 0.747 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2189 | 568 | 0.741 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 28 | -461 | 17.183 | |
H2OH2O | water dimer | 8 | A' | 103 | 149 | 46 | 0.690 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 602 | 362 | 0.399 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 771 | -265 | 1.343 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 475 | -125 | 1.262 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1022 | -387 | 1.378 | |
B2H6 | Diborane | 14 | B2u | 369 | 301 | -68 | 1.227 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 937 | -208 | 1.223 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 645 | -182 | 1.282 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 578 | -207 | 1.358 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 199 | -360 | 2.812 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.643 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 340 | 104 | 0.693 |