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
wB97X-D/3-21G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 374 | 174 | 0.534 |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 315 | -67 | 1.213 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 241 | -92 | 1.383 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 413 | -83 | 1.201 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 213 | -113 | 1.529 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 292 | -104 | 1.357 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 169 | -93 | 1.546 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 333 | -132 | 1.397 | |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 97 | -48 | 1.490 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 495 | -209 | 1.422 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 123 | -162 | 2.320 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 101 | -71 | 1.710 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 443 | -999 | 3.257 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 856 | -295 | 1.344 | |
CH3CH2CH2CH3 | Butane | 25 | Bg | 803 | 1572 | 769 | 0.511 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3075 | 1614 | 0.475 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3144 | 2180 | 0.307 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 203 | 76 | 0.626 |
CHSNH2 | thioformamide | 12 | A" | 393 | 582 | 189 | 0.675 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -5 | -65 | -11.366 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 104 | -31 | 1.296 |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 154 | -45 | 1.291 |
N2H4 | Hydrazine | 6 | A | 780 | 637 | -143 | 1.224 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1040 | -351 | 1.337 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1310 | 420 | 0.679 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 787 | 284 | 0.639 | |
C3O2 | Carbon suboxide | 6 | Πu | 550 | 819 | 269 | 0.671 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 149 | 88 | 0.409 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 552 | 328 | 0.406 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 763 | -2316 | 4.034 | |
HCCBr | bromoacetylene | 4 | Π | 618 | 924 | 306 | 0.669 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 440 | 145 | 0.670 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 245 | -50 | 1.204 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 817 | -179 | 1.220 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 152 | -298 | 2.967 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 598 | 261 | 0.564 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 582 | -141 | 1.242 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -84 | -279 | -2.339 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 429 | 172 | 0.598 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 285 | -65 | 1.226 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 368 | -79 | 1.214 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 552 | -195 | 1.354 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 498 | -108 | 1.218 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 459 | -156 | 1.340 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 385 | -140 | 1.364 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 253 | -94 | 1.374 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 556 | -133 | 1.240 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 421 | -112 | 1.267 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 365 | -128 | 1.351 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 259 | -59 | 1.228 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 325 | -104 | 1.320 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 280 | 90 | 0.679 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -156 | -558 | -2.571 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 886 | -179 | 1.202 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 322 | -176 | 1.546 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 417 | -113 | 1.272 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 415 | -105 | 1.252 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 667 | -283 | 1.425 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 72 | -299 | 5.126 |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 611 | -239 | 1.390 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 437 | -95 | 1.217 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 125 | -103 | 1.821 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 44 | -28 | 1.626 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 258 | -70 | 1.272 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 255 | -73 | 1.287 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 328 | -114 | 1.346 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 547 | -243 | 1.445 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 272 | -146 | 1.535 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 654 | -169 | 1.258 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 731 | -214 | 1.293 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 326 | -121 | 1.372 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 815 | -295 | 1.361 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 722 | -382 | 1.530 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 216 | -49 | 1.229 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 201 | 92 | 0.543 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 83 | -28 | 1.341 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -136 | -332 | -1.444 | |
C3 | carbon trimer | 3 | Πu | 63 | 182 | 119 | 0.348 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 503 | 222 | 0.559 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 583 | 229 | 0.607 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 336 | -82 | 1.243 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 117 | -39 | 1.331 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 139 | -77 | 1.549 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 127 | -34 | 1.264 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1599 | -584 | 1.365 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2213 | 612 | 0.723 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 537 | -417 | 1.777 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2348 | -601 | 1.256 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 415 | 147 | 0.645 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 444 | -128 | 1.290 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 278 | 146 | 0.475 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 634 | 394 | 0.378 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 827 | -209 | 1.253 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 494 | -106 | 1.214 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1122 | -287 | 1.255 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 376 | -82 | 1.219 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 534 | -145 | 1.271 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 300 | -80 | 1.266 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 251 | -241 | 1.959 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 484 | -171 | 1.352 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 572 | -218 | 1.381 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 316 | -158 | 1.501 | |
H2OH2O | water dimer | 6 | A' | 311 | 554 | 243 | 0.561 | |
H2OH2O | water dimer | 7 | A' | 143 | 294 | 151 | 0.486 | |
H2OH2O | water dimer | 8 | A' | 103 | 222 | 119 | 0.464 | |
H2OH2O | water dimer | 10 | A" | 523 | 901 | 378 | 0.580 | |
H2OH2O | water dimer | 11 | A" | 108 | 230 | 122 | 0.470 | |
H2OH2O | water dimer | 12 | A" | 88 | 138 | 50 | 0.638 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 895 | -327 | 1.366 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 351 | -131 | 1.373 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 222 | -97 | 1.437 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 154 | -70 | 1.450 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 346 | -153 | 1.443 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 289 | -123 | 1.424 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 360 | -180 | 1.501 | |
C5H6 | Propellane | 9 | A2" | 615 | 492 | -123 | 1.251 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3113 | 905 | 0.709 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2327 | 706 | 0.696 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 339 | -151 | 1.445 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 457 | -336 | 1.735 | |
ONNO | NO dimer | 2 | A1 | 239 | 526 | 286 | 0.455 | |
ONNO | NO dimer | 3 | A1 | 135 | 340 | 205 | 0.396 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 230 | 113 | 0.510 |
ONNO | NO dimer | 6 | B2 | 429 | 747 | 318 | 0.574 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 537 | 321 | 0.402 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 265 | -205 | 1.773 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 555 | -144 | 1.259 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 202 | 102 | 0.494 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 453 | -99 | 1.219 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 206 | -71 | 1.346 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1116 | -371 | 1.333 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4114 | 420 | 0.898 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 913 | -289 | 1.316 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 581 | -429 | 1.738 |