Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
MP4/3-21G
Calculated values were scaled by 0.9698.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 369 | 169 | 0.542 |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 519 | -184 | 1.355 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 395 | -101 | 1.256 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 236 | -58 | 1.245 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 198 | -128 | 1.648 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 273 | -123 | 1.449 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 155 | -107 | 1.685 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 587 | -184 | 1.315 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 311 | -154 | 1.496 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -294 | -379 | -0.286 |
C2H2 | Acetylene | 4 | Πg | 612 | 462 | -150 | 1.324 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3470 | 420 | 0.879 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2736 | 936 | 0.658 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 517 | -170 | 1.330 | |
CH3CCH | propyne | 10 | E | 328 | 247 | -81 | 1.326 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 445 | -259 | 1.582 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 113 | -172 | 2.517 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 720 | -176 | 1.245 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 563 | -175 | 1.312 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 524 | -154 | 1.295 | |
CH3SCH3+ | dimethyl sulfide cation | 7 | A1 | 284 | 229 | -55 | 1.238 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 99 | -73 | 1.744 | |
CHFCl2 | fluorodichloromethane | 5 | A' | 458 | 361 | -97 | 1.268 | |
CHFCl2 | fluorodichloromethane | 8 | A" | 807 | 651 | -156 | 1.240 | |
CHF2Cl | difluorochloromethane | 6 | A' | 413 | 325 | -88 | 1.271 | |
CBrCl3 | Methane, bromotrichloro- | 2 | A1 | 422 | 338 | -84 | 1.248 | |
SiCl3CH3 | methyltrichlorosilane | 4 | A1 | 458 | 363 | -95 | 1.260 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 85 | -51 | 1.596 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 76 | -34 | 1.439 |
C10H8 | naphthalene | 27 | B2g | 770 | 567 | -203 | 1.358 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.261 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 415 | -1027 | 3.471 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 804 | -557 | 1.692 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2931 | 1470 | 0.498 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2998 | 2034 | 0.322 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 74 | 47 | 0.367 |
CH2ClCHO | chloroacetaldehyde | 9 | A' | 695 | 553 | -142 | 1.257 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 154 | 95 | 0.383 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 231 | -58 | 1.250 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -10 | -70 | -6.122 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 517 | -150 | 1.290 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 679 | -209 | 1.308 | |
CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 783 | -186 | 1.238 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 665 | -260 | 1.391 | |
C2H2N4 | sym-tetrazine | 3 | Ag | 1009 | 804 | -205 | 1.255 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 556 | -327 | 1.588 | |
COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 381 | -120 | 1.316 | |
COFCl | Carbonic chloride fluoride | 5 | A' | 415 | 332 | -83 | 1.249 | |
CBr2ClF | dibromochlorofluoromethane | 3 | A' | 460 | 362 | -98 | 1.271 | |
CBrCl2F | bromodichlorofluoromethane | 3 | A' | 502 | 385 | -117 | 1.303 | |
CBrCl2F | bromodichlorofluoromethane | 7 | A" | 838 | 669 | -169 | 1.252 | |
CBrClF2 | Methane, bromochlorodifluoro- | 4 | A' | 433 | 345 | -88 | 1.255 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 82 | -158 | 2.938 |
C4H2 | Diacetylene | 7 | Πg | 482 | -710 | -1192 | -0.679 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 481 | -149 | 1.311 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 82 | -149 | 2.811 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 975 | -416 | 1.427 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 672 | -1380 | 3.053 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 533 | -497 | 1.933 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 365 | -216 | 1.591 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 63 | -27 | 1.420 | |
Cl2CS | Thiophosgene | 2 | A1 | 505 | 378 | -127 | 1.338 | |
Cl2CS | Thiophosgene | 5 | B2 | 816 | 628 | -188 | 1.300 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 795 | -223 | 1.280 | |
C3H6O | Oxetane | 18 | B1 | 90 | 34 | -56 | 2.674 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 916 | -312 | 1.341 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 94 | 33 | 0.649 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -162 | -386 | -1.380 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -101 | -235 | -1.322 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 717 | -2362 | 4.293 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 296 | 159 | 0.463 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 75 | -27 | 1.357 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 75 | -27 | 1.357 |
CH2FCl | fluorochloromethane | 5 | A' | 760 | 601 | -159 | 1.264 | |
CH2FCl | fluorochloromethane | 6 | A' | 385 | 306 | -79 | 1.256 | |
CHFClBr | fluorochlorobromomethane | 7 | A | 427 | 338 | -89 | 1.262 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 178 | -81 | 1.455 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 224 | -71 | 1.317 | |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 389 | -120 | 1.309 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 184 | -56 | 1.302 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 74 | -43 | 1.580 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 218 | -56 | 1.258 | |
CO | Carbon monoxide | 1 | Σ | 2143 | 1656 | -488 | 1.294 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 790 | -206 | 1.261 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -172 | -622 | -2.613 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 495 | 158 | 0.681 | |
C4H4 | cyclobutadiene | 14 | B2u | 719 | 573 | -146 | 1.255 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 2306 | 871 | 0.622 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -30 | -226 | -6.514 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 456 | 199 | 0.563 | |
ZnO | zinc monoxide | 1 | Σ | 720 | 1088 | 368 | 0.662 | |
FCN | Cyanogen fluoride | 3 | Π | 451 | 353 | -98 | 1.279 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 225 | 81 | 0.641 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 335 | -121 | 1.363 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 119 | -52 | 1.439 | |
CCl2 | dichloromethylene | 1 | A1 | 730 | 555 | -175 | 1.316 | |
CCl2 | dichloromethylene | 2 | A1 | 335 | 247 | -88 | 1.358 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 521 | -237 | 1.454 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 572 | -181 | 1.317 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 314 | -133 | 1.425 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 502 | -245 | 1.487 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 703 | -216 | 1.307 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 434 | -216 | 1.496 | |
HCCl | Chloromethylene | 3 | A' | 812 | 584 | -227 | 1.389 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 731 | 360 | 0.508 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 417 | -189 | 1.454 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 451 | -165 | 1.365 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 383 | -142 | 1.370 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 250 | -97 | 1.389 | |
COHCl | Formyl chloride | 4 | A' | 739 | 567 | -171 | 1.302 | |
COHCl | Formyl chloride | 5 | A' | 457 | 337 | -120 | 1.356 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 703 | 221 | 0.685 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 433 | 199 | 0.540 |
HCCN | cyanomethylene | 5 | Π | 129 | -305 | -434 | -0.423 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 678 | -170 | 1.251 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 393 | -151 | 1.385 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 262 | -123 | 1.472 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 273 | -115 | 1.421 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 358 | -181 | 1.508 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 390 | -163 | 1.419 | |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 257 | -287 | 2.114 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 241 | -89 | 1.371 | |
CS | carbon monosulfide | 1 | Σ | 1272 | 772 | -501 | 1.649 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 460 | -155 | 1.337 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 266 | -74 | 1.278 | |
CHCl2 | dichloromethyl radical | 6 | A" | 902 | 718 | -184 | 1.255 | |
CHCl2+ | dichloromethyl cation | 2 | A1 | 860 | 693 | -167 | 1.242 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 772 | -393 | 1.510 | |
SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 423 | -104 | 1.246 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 525 | -135 | 1.258 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1014 | 311 | 0.693 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -355 | -757 | -1.131 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 885 | -266 | 1.301 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 398 | -120 | 1.302 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 808 | -257 | 1.319 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 303 | -195 | 1.645 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 393 | -137 | 1.349 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 539 | 206 | 0.617 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2949 | 1158 | 0.607 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 134 | -237 | 2.779 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1867 | -463 | 1.248 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1089 | -467 | 1.429 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 263 | -1610 | 7.119 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 400 | -154 | 1.385 | |
HNO2 | Nitrous acid | 2 | A' | 1700 | 1256 | -444 | 1.354 | |
HN3 | hydrogen azide | 4 | A' | 1151 | 912 | -238 | 1.261 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2922 | 1072 | 0.633 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 522 | -328 | 1.628 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 127 | -38 | 1.298 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 620 | -188 | 1.304 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 394 | -136 | 1.345 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 238 | -140 | 1.591 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 308 | -84 | 1.273 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 808 | -402 | 1.497 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 137 | -65 | 1.472 |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 424 | -108 | 1.253 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 128 | -100 | 1.777 | |
IF5 | pentafluoroiodine | 2 | A1 | 616 | 312 | -304 | 1.976 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 212 | -52 | 1.247 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 260 | -83 | 1.318 | |
BrF3 | Bromine trifluoride | 1 | A1 | 675 | 507 | -168 | 1.333 | |
BrF3 | Bromine trifluoride | 2 | A1 | 552 | 438 | -114 | 1.260 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 282 | -68 | 1.241 | |
KF | Potassium Fluoride | 1 | Σ | 423 | 328 | -95 | 1.291 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 211 | -56 | 1.264 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 43 | -29 | 1.655 | |
PBr3 | Phosphorus tribromide | 1 | A1 | 380 | 297 | -83 | 1.278 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 116 | -46 | 1.395 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 84 | -32 | 1.374 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 406 | -346 | 1.853 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 244 | -285 | 2.170 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 130 | -198 | 2.526 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 198 | -130 | 1.653 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 236 | -206 | 1.875 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 565 | -265 | 1.469 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 297 | -84 | 1.284 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 875 | -410 | 1.469 | |
N2O | Nitrous oxide | 3 | Π | 589 | 462 | -127 | 1.274 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 368 | -178 | 1.484 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 351 | -115 | 1.329 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 131 | -71 | 1.545 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 61 | -34 | 1.552 |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 370 | -91 | 1.245 | |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 157 | -87 | 1.549 | |
NCl3 | nitrogen trichloride | 1 | A1 | 538 | 407 | -131 | 1.323 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 257 | -92 | 1.360 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 484 | -158 | 1.326 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 188 | -69 | 1.369 | |
O3 | Ozone | 2 | A1 | 705 | 554 | -151 | 1.272 | |
O3 | Ozone | 3 | B2 | 1042 | 2238 | 1196 | 0.466 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 457 | -333 | 1.729 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 233 | -185 | 1.793 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 606 | -217 | 1.357 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 128 | -32 | 1.249 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3638 | 1762 | 0.516 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 4367 | 2023 | 0.537 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1831 | 513 | 0.720 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | -735 | -1485 | -1.021 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 4040 | 2422 | 0.401 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 623 | -774 | 2.243 | |
NO2+ | Nitrogen dioxide cation | 2 | Σu | 2362 | 3020 | 658 | 0.782 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 497 | -142 | 1.286 | |
NHF2 | difluoramine | 4 | A' | 500 | 390 | -110 | 1.282 | |
S8 | Octasulfur | 1 | A1 | 475 | 348 | -127 | 1.363 | |
S8 | Octasulfur | 2 | A1 | 218 | 141 | -77 | 1.546 | |
S8 | Octasulfur | 3 | B1 | 411 | 321 | -90 | 1.281 | |
S8 | Octasulfur | 4 | B2 | 243 | 165 | -78 | 1.474 | |
S8 | Octasulfur | 5 | E1 | 471 | 340 | -131 | 1.385 | |
S8 | Octasulfur | 6 | E1 | 191 | 129 | -62 | 1.486 | |
S8 | Octasulfur | 7 | E2 | 475 | 359 | -116 | 1.325 | |
S8 | Octasulfur | 8 | E2 | 152 | 104 | -48 | 1.456 | |
S8 | Octasulfur | 9 | E2 | 56 | 45 | -11 | 1.249 | |
S8 | Octasulfur | 10 | E3 | 437 | 348 | -89 | 1.257 | |
S8 | Octasulfur | 11 | E3 | 248 | 165 | -83 | 1.502 | |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 379 | -146 | 1.387 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 131 | -77 | 1.588 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 389 | -146 | 1.375 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 394 | -160 | 1.406 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 383 | -141 | 1.369 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 251 | -137 | 1.545 | |
GeS | Germanium monosulfide | 1 | Σ | 576 | 392 | -183 | 1.467 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 726 | -478 | 1.659 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2314 | 1312 | 0.433 | |
Li2O | dilithium oxide | 1 | Σg | 779 | 581 | -198 | 1.340 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 56 | -55 | 1.981 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2051 | 1018 | 0.504 | |
C3 | carbon trimer | 3 | Πu | 63 | -76 | -140 | -0.833 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 2399 | 1399 | 0.417 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -231 | -554 | -1.398 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 88 | -72 | 1.816 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 507 | -268 | 1.528 | |
AsP | Arsenic monophosphide | 1 | Σ | 600 | 408 | -192 | 1.470 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 522 | -131 | 1.251 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 337 | -81 | 1.241 | |
N3- | azide anion | 2 | Σu | 1986 | 1400 | -586 | 1.419 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -804 | -1399 | -0.739 | |
S3 | Sulfur trimer | 1 | A1 | 581 | 423 | -158 | 1.375 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 186 | -95 | 1.513 | |
Si2 | Silicon diatomic | 1 | Σg | 507 | 369 | -138 | 1.372 | |
NI3 | Nitrogen triiodide | 2 | A1 | 146 | 111 | -35 | 1.319 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1211 | -588 | 1.486 | |
BrNO | Nitrosyl bromide | 2 | A' | 543 | 432 | -111 | 1.257 | |
BrNO | Nitrosyl bromide | 3 | A' | 267 | 187 | -80 | 1.429 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 2312 | 1353 | 0.415 | |
TiO2 | Titanium dioxide | 3 | B2 | 944 | 1783 | 839 | 0.529 | |
H2S2 | Disulfane | 3 | A | 515 | 386 | -129 | 1.333 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 297 | -120 | 1.405 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 122 | -34 | 1.283 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 437 | -114 | 1.262 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 343 | -272 | 1.791 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 162 | -139 | 1.857 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 119 | -64 | 1.534 |
FSSF | Difluorodisulfane | 6 | B | 320 | 195 | -125 | 1.640 | |
XeF2 | Xenon difluoride | 2 | Σu | 560 | -421 | -982 | -1.329 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | -54 | -267 | -3.983 | |
XeF4 | Xenon tetrafluoride | 6 | Eu | 586 | -268 | -854 | -2.187 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | -1285 | -1446 | -0.125 | |
SiS2 | Silicon disulfide | 1 | Σg | 514 | 410 | -104 | 1.254 | |
NH2- | amino anion | 1 | A1 | 3122 | 2497 | -625 | 1.250 | |
NH2- | amino anion | 3 | B2 | 3190 | 2542 | -648 | 1.255 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 756 | 307 | 0.594 | |
KrF2 | Krypton difluoride | 2 | Σu | 593 | -436 | -1028 | -1.361 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | -76 | -311 | -3.087 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1518 | -665 | 1.438 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2102 | 501 | 0.762 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 453 | -252 | 1.556 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 256 | -346 | 2.350 | |
SF5Cl | sulfur chloropentafluoride | 8 | E | 909 | 611 | -298 | 1.487 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 410 | -183 | 1.446 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 291 | -149 | 1.513 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 154 | -119 | 1.771 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 767 | -287 | 1.375 | |
HSSSH | trisulfane | 3 | A | 480 | 367 | -113 | 1.309 | |
HSSSH | trisulfane | 8 | B | 480 | 372 | -108 | 1.290 | |
HSSSH | trisulfane | 3 | A' | 480 | 366 | -114 | 1.313 | |
HSSSH | trisulfane | 5 | A' | 240 | 142 | -98 | 1.694 | |
HSSSH | trisulfane | 8 | A" | 480 | 373 | -107 | 1.288 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 341 | -99 | 1.291 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 281 | -673 | 3.394 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 613 | -607 | 1.990 | |
ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1028 | -265 | 1.257 | |
ClONO2 | Chlorine nitrate | 3 | A' | 809 | 651 | -158 | 1.242 | |
ClONO2 | Chlorine nitrate | 4 | A' | 780 | 605 | -176 | 1.291 | |
ClONO2 | Chlorine nitrate | 5 | A' | 563 | 399 | -164 | 1.412 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 264 | -170 | 1.642 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 184 | -89 | 1.482 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 529 | -182 | 1.344 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 90 | -34 | 1.382 |
SiBr | Silicon monobromide | 1 | Σ | 421 | 330 | -91 | 1.277 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 388 | -144 | 1.371 | |
N2H2 | (E)-diazene | 3 | Ag | 1529 | 1132 | -397 | 1.351 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2582 | 640 | 0.752 | |
CSe | Carbon monoselenide | 1 | Σ | 1026 | 629 | -397 | 1.632 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 353 | -86 | 1.243 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 560 | -225 | 1.403 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 254 | -305 | 2.199 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 428 | -234 | 1.548 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 345 | 109 | 0.683 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 365 | -207 | 1.569 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 622 | 382 | 0.386 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.348 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 437 | -163 | 1.372 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1096 | -313 | 1.286 | |
BBr | Boron monobromide | 1 | Σ | 677 | 506 | -171 | 1.339 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 1441 | 464 | 0.678 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 470 | -379 | 1.807 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 967 | -296 | 1.306 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 195 | -297 | 2.522 | |
BrOBr | Bromine oxide | 1 | A1 | 533 | 427 | -106 | 1.248 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 480 | -240 | 1.500 | |
H2OH2O | water dimer | 6 | A' | 311 | 507 | 196 | 0.613 | |
H2OH2O | water dimer | 7 | A' | 143 | 269 | 126 | 0.531 | |
H2OH2O | water dimer | 8 | A' | 103 | 211 | 108 | 0.489 | |
H2OH2O | water dimer | 10 | A" | 523 | 803 | 280 | 0.651 | |
H2OH2O | water dimer | 11 | A" | 108 | 220 | 112 | 0.491 | |
H2OH2O | water dimer | 12 | A" | 88 | 129 | 41 | 0.682 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 201 | -174 | 1.865 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 444 | -614 | 2.382 | |
H3+ | hydrogen trimer cation | 1 | A1' | 3178 | 3592 | 413 | 0.885 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 29 | -19 | 1.648 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 327 | -213 | 1.654 | |
NH2NO | Nitrosamide | 4 | A | 1522 | 1210 | -313 | 1.258 | |
C5H6 | Propellane | 9 | A2" | 615 | 472 | -143 | 1.304 | |
BrONO2 | Bromine nitrate | 2 | A' | 1288 | 992 | -296 | 1.299 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 420 | -144 | 1.344 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 547 | -181 | 1.330 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 613 | 298 | 0.514 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2966 | 758 | 0.744 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 761 | -402 | 1.529 | |
H2COO | Dioxymethyl radical | 5 | A' | 1241 | 991 | -250 | 1.252 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 669 | -239 | 1.356 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 1477 | -570 | 1.386 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 473 | -319 | 1.675 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1181 | -604 | 1.512 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 330 | 114 | 0.655 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 95 | -375 | 4.945 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 229 | -174 | 1.756 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 265 | -112 | 1.421 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 384 | -168 | 1.437 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 179 | -98 | 1.545 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1183 | -532 | 1.450 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 201 | -69 | 1.341 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1201 | -286 | 1.238 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1191 | -532 | 1.447 | |
BrONO | Bromine nitrite | 4 | A' | 391 | 299 | -92 | 1.306 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 881 | -217 | 1.246 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 589 | -170 | 1.289 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 396 | -142 | 1.359 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1179 | -561 | 1.476 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 112 | -28 | 1.246 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1132 | -565 | 1.500 | |
ONONO | Nitrosyl nitrite | 8 | B2 | 705 | 545 | -159 | 1.292 |