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/6-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 343 | 143 | 0.583 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 798 | -208 | 1.261 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 296 | -86 | 1.292 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 241 | -67 | 1.278 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 224 | -109 | 1.487 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 821 | -192 | 1.234 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 570 | -133 | 1.233 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 354 | -142 | 1.401 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 219 | -75 | 1.345 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 208 | -118 | 1.566 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 275 | -121 | 1.438 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 164 | -98 | 1.593 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 312 | -153 | 1.490 | |
CH3NH2 | methyl amine | 9 | A' | 780 | 640 | -140 | 1.219 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 95 | -77 | 1.820 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 100 | -22 | 1.216 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 75 | -16 | 1.215 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 436 | -1006 | 3.309 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 859 | -292 | 1.340 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3134 | 2863 | 0.086 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 22 | -38 | 2.724 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 546 | -121 | 1.222 | |
C3H3NO | Isoxazole | 13 | A' | 857 | 707 | -150 | 1.212 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 595 | -293 | 1.493 | |
N2H4 | Hydrazine | 6 | A | 780 | 615 | -165 | 1.269 | |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 566 | 189 | 0.666 |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 566 | 189 | 0.666 |
N2H4 | Hydrazine | 12 | B | 966 | 710 | -256 | 1.361 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1007 | -384 | 1.382 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1300 | 410 | 0.685 | |
C3H6O | Oxetane | 18 | B1 | 90 | 54 | -36 | 1.666 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 981 | -247 | 1.252 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 106 | 45 | 0.577 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 49 | -175 | 4.584 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 742 | -2336 | 4.147 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 798 | -198 | 1.249 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 131 | -319 | 3.423 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 116 | -80 | 1.688 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 457 | 200 | 0.561 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 249 | -101 | 1.404 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 371 | -76 | 1.205 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 554 | -193 | 1.349 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 598 | -175 | 1.293 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 395 | -220 | 1.557 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 332 | -193 | 1.580 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 218 | -129 | 1.593 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 459 | -156 | 1.341 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 418 | -121 | 1.289 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 633 | -145 | 1.229 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 534 | -155 | 1.291 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 363 | -170 | 1.467 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 324 | -169 | 1.523 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 226 | -92 | 1.405 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 294 | -135 | 1.457 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 285 | 95 | 0.666 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 594 | -126 | 1.213 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 529 | -131 | 1.247 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -101 | -503 | -3.967 | |
SeO2 | Selenium dioxide | 1 | A1 | 922 | 748 | -174 | 1.232 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 302 | -71 | 1.234 | |
SeO2 | Selenium dioxide | 3 | B2 | 966 | 802 | -164 | 1.204 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 815 | -336 | 1.412 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 368 | -150 | 1.407 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 934 | -428 | 1.459 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 747 | -318 | 1.425 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 276 | -222 | 1.803 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1024 | -367 | 1.359 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 346 | -184 | 1.531 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 672 | -144 | 1.215 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 438 | -137 | 1.313 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 404 | -129 | 1.320 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 376 | -144 | 1.384 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 569 | -381 | 1.669 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 126 | -245 | 2.956 |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1234 | -322 | 1.261 | |
HN3 | hydrogen azide | 6 | A" | 607 | 503 | -104 | 1.208 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 404 | -88 | 1.219 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 725 | -167 | 1.230 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 383 | -149 | 1.390 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 92 | -136 | 2.468 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 278 | -75 | 1.268 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 386 | -89 | 1.231 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 346 | 139 | 0.599 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 611 | -141 | 1.230 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 413 | -116 | 1.279 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 166 | -162 | 1.979 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 229 | -99 | 1.431 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 272 | -170 | 1.624 | |
N2O | Nitrous oxide | 3 | Π | 589 | 422 | -167 | 1.397 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 213 | -44 | 1.208 | |
O3 | Ozone | 1 | A1 | 1110 | 896 | -214 | 1.239 | |
O3 | Ozone | 2 | A1 | 705 | 584 | -121 | 1.207 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 564 | -226 | 1.400 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 256 | -162 | 1.633 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 632 | -191 | 1.302 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 690 | -255 | 1.370 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 294 | -154 | 1.523 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 599 | -511 | 1.852 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 432 | -207 | 1.480 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1810 | 706 | 0.610 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 183 | -82 | 1.450 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 173 | 64 | 0.631 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 516 | 236 | 0.543 | |
NaO2 | Sodium superoxide | 1 | A1 | 1094 | 911 | -183 | 1.200 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -246 | -443 | -0.797 | |
C3 | carbon trimer | 3 | Πu | 63 | 159 | 96 | 0.399 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1045 | 434 | 0.585 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -68 | -391 | -4.742 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 126 | -34 | 1.265 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 443 | 162 | 0.634 | |
H2S2 | Disulfane | 3 | A | 515 | 427 | -88 | 1.206 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 338 | -79 | 1.233 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 91 | -65 | 1.711 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1595 | -588 | 1.368 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2208 | 607 | 0.725 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 259 | -96 | 1.369 | |
SO | Sulfur monoxide | 1 | Σ | 1138 | 888 | -250 | 1.281 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 819 | -236 | 1.288 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 280 | -86 | 1.306 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 441 | -90 | 1.205 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 337 | -68 | 1.202 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2110 | 890 | 0.578 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 236 | -54 | 1.231 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 672 | -137 | 1.204 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 469 | -108 | 1.231 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 348 | -91 | 1.260 | |
PN | Phosphorus mononitride | 1 | Σ | 1323 | 1074 | -249 | 1.231 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 278 | -88 | 1.314 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 417 | -155 | 1.372 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 190 | 59 | 0.692 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 649 | 409 | 0.370 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 808 | -228 | 1.283 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 455 | -145 | 1.318 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1128 | -281 | 1.249 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 352 | -106 | 1.302 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 851 | -315 | 1.370 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 489 | -190 | 1.387 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 272 | -108 | 1.396 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 651 | -149 | 1.228 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 251 | -62 | 1.246 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 618 | -230 | 1.373 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 1003 | -260 | 1.260 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 234 | -258 | 2.100 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 423 | -232 | 1.547 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 555 | -165 | 1.298 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 644 | -269 | 1.419 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 471 | -161 | 1.342 | |
S2N2 | Disulfur dinitride | 3 | B1u | 656 | 529 | -126 | 1.239 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 632 | -157 | 1.249 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 703 | -195 | 1.278 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 320 | -154 | 1.482 | |
H2OH2O | water dimer | 7 | A' | 143 | 228 | 85 | 0.626 | |
H2OH2O | water dimer | 8 | A' | 103 | 158 | 55 | 0.653 | |
H2OH2O | water dimer | 10 | A" | 523 | 766 | 243 | 0.683 | |
H2OH2O | water dimer | 11 | A" | 108 | 159 | 51 | 0.678 | |
H2OH2O | water dimer | 12 | A" | 88 | 126 | 38 | 0.698 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 961 | -261 | 1.271 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 370 | -324 | 1.876 | |
ClOF3 | Chlorine trifluoride oxide | 3 | A' | 489 | 344 | -145 | 1.423 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 224 | -258 | 2.150 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 186 | -133 | 1.716 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 113 | -111 | 1.989 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 271 | -228 | 1.842 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 125 | -287 | 3.302 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 369 | -171 | 1.465 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3129 | 921 | 0.706 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2175 | 554 | 0.745 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 346 | -144 | 1.416 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1973 | 446 | 0.774 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 514 | -278 | 1.541 | |
ONNO | NO dimer | 2 | A1 | 239 | 365 | 126 | 0.655 | |
ONNO | NO dimer | 3 | A1 | 135 | 271 | 136 | 0.497 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 232 | 115 | 0.505 |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 306 | -97 | 1.319 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 297 | -80 | 1.270 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 187 | 87 | 0.536 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 439 | -113 | 1.258 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 197 | -80 | 1.405 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 276 | -130 | 1.471 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 176 | -94 | 1.535 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1235 | -252 | 1.204 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 148 | -64 | 1.436 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4191 | 497 | 0.881 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 869 | -333 | 1.384 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 559 | -451 | 1.808 |