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
MP2=FULL/6-31G
Calculated values were scaled by 0.9501.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 215 | 70 | 0.673 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 331 | 131 | 0.604 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 793 | -213 | 1.268 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 288 | -94 | 1.327 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 232 | -76 | 1.330 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 215 | -118 | 1.548 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 361 | -135 | 1.372 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 214 | -80 | 1.377 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 209 | -117 | 1.559 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 273 | -123 | 1.451 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 173 | -89 | 1.516 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 317 | -148 | 1.469 | |
C6H6 | Benzene | 8 | B2g | 703 | 471 | -232 | 1.492 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -206 | -290 | -0.408 |
C2H2 | Acetylene | 4 | Πg | 612 | 373 | -239 | 1.640 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3870 | 820 | 0.788 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2846 | 1046 | 0.633 | |
CH3CCH | propyne | 9 | E | 633 | 492 | -141 | 1.287 | |
CH3CCH | propyne | 10 | E | 328 | -33 | -361 | -9.792 | |
CH3CN | Acetonitrile | 8 | E | 362 | 281 | -81 | 1.288 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 437 | 148 | 0.661 |
HNCO | Isocyanic acid | 6 | A" | 656 | 498 | -159 | 1.319 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 103 | -69 | 1.665 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 209 | -67 | 1.319 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 77 | -33 | 1.429 |
C13H10 | Fluorene | 29 | A2 | 566 | 349 | -217 | 1.621 | |
C13H10 | Fluorene | 30 | A2 | 430 | 293 | -137 | 1.469 | |
C10H8 | naphthalene | 12 | Au | 581 | 429 | -152 | 1.354 | |
C10H8 | naphthalene | 27 | B2g | 770 | 407 | -363 | 1.894 | |
C10H8 | naphthalene | 28 | B2g | 461 | -364 | -825 | -1.266 | |
C9H8 | Indene | 40 | A" | 690 | 492 | -199 | 1.404 | |
C9H8 | Indene | 41 | A" | 549 | 406 | -143 | 1.352 | |
C6H5CN | phenyl cyanide | 19 | B1 | 688 | 508 | -180 | 1.355 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 459 | -229 | 1.498 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 536 | -151 | 1.281 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 93 | -29 | 1.314 | |
C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 585 | -209 | 1.358 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 183 | -58 | 1.315 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 415 | -1027 | 3.473 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.410 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2982 | 2711 | 0.091 | |
CHCCH2CH3 | 1-Butyne | 15 | A' | 197 | 139 | -57 | 1.411 | |
CHCCH2CH3 | 1-Butyne | 24 | torsion | A" | 213 | 145 | -67 | 1.464 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 98 | -91 | 1.927 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 61 | 34 | 0.445 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 130 | 71 | 0.452 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 506 | -179 | 1.354 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 124 | -43 | 1.342 | |
C3H2N2 | Malononitrile | 8 | A2 | 367 | 286 | -81 | 1.282 | |
C3H2N2 | Malononitrile | 11 | B1 | 337 | 265 | -72 | 1.271 | |
C3H2N2 | Malononitrile | 15 | B2 | 366 | 289 | -77 | 1.267 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 19 | -41 | 3.096 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 6 | -59 | 10.296 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 495 | -172 | 1.347 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 115 | -139 | 2.201 |
C8H8 | cubane | 8 | Eu | 617 | 379 | -238 | 1.627 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 637 | -251 | 1.394 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 730 | -195 | 1.267 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 148 | -45 | 1.307 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 5 | E' | 1141 | 859 | -282 | 1.328 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 434 | -284 | 1.655 | |
CH2NN | diazomethane | 6 | B1 | 406 | 228 | -178 | 1.784 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 216 | -503 | 3.334 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | 105 | -100 | 1.961 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 730 | -223 | 1.306 | |
HOCN | cyanic acid | 5 | A' | 460 | 320 | -140 | 1.435 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 115 | -125 | 2.080 |
CH(CN)3 | tricyanomethane | 12 | E | 149 | 114 | -35 | 1.306 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -822 | -1304 | -0.586 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 439 | -191 | 1.435 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 107 | -124 | 2.158 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 954 | -437 | 1.458 | |
C2N2 | Cyanogen | 5 | Πu | 234 | 178 | -56 | 1.316 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 65 | -25 | 1.391 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 455 | -230 | 1.507 | |
OCS | Carbonyl sulfide | 3 | Π | 520 | 398 | -122 | 1.307 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3411 | 811 | 0.762 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 725 | -259 | 1.357 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 626 | -189 | 1.303 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 580 | -165 | 1.285 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.465 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 793 | -225 | 1.284 | |
C3H6O | Oxetane | 18 | B1 | 90 | -80 | -170 | -1.121 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 930 | -298 | 1.321 | |
C3O2 | Carbon suboxide | 6 | Πu | 550 | 320 | -230 | 1.720 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -199 | -260 | -0.307 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -412 | -636 | -0.544 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 435 | -257 | 1.590 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 191 | -57 | 1.296 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 524 | -148 | 1.282 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 710 | -2368 | 4.334 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.478 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 241 | -85 | 1.352 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 175 | -84 | 1.476 | |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 396 | -113 | 1.285 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 189 | -51 | 1.267 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 74 | -43 | 1.586 |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 46 | -62 | 2.325 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 766 | -230 | 1.301 | |
C4H2N2 | Fumaronitrile | 12 | Bg | 383 | 282 | -101 | 1.358 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 54 | -396 | 8.383 | |
CH2ClCCCl | 1,3-dichloropropyne | 8 | A' | 424 | 327 | -97 | 1.297 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 209 | -73 | 1.350 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 206 | -131 | 1.638 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 690 | -219 | 1.318 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 92 | -103 | 2.115 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 454 | 198 | 0.565 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 254 | -96 | 1.379 | |
FCN | Cyanogen fluoride | 3 | Π | 451 | 308 | -143 | 1.463 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 215 | 71 | 0.671 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 329 | -127 | 1.386 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 96 | -75 | 1.781 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 563 | -195 | 1.346 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 536 | -211 | 1.394 | |
FCO | Carbonyl fluoride | 1 | A' | 1862 | 2350 | 488 | 0.792 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 425 | -225 | 1.529 | |
HCCl | Chloromethylene | 3 | A' | 812 | 631 | -181 | 1.287 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 770 | 399 | 0.482 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 116 | -54 | 1.465 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 459 | -147 | 1.321 |
CNN | Diazocarbene | 3 | Π | 396 | 265 | -131 | 1.496 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 567 | -206 | 1.364 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 382 | -233 | 1.610 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 322 | -203 | 1.630 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 210 | -137 | 1.652 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 418 | 184 | 0.560 |
HCO | Formyl radical | 1 | A' | 2434 | 3125 | 691 | 0.779 | |
HCO | Formyl radical | 2 | A' | 1868 | 2313 | 445 | 0.808 | |
HCCN | cyanomethylene | 5 | Π | 129 | -594 | -723 | -0.217 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 993 | -276 | 1.278 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 626 | -222 | 1.355 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 363 | -181 | 1.497 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 222 | -163 | 1.733 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 228 | -160 | 1.705 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 657 | -228 | 1.347 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 328 | -211 | 1.642 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1147 | -355 | 1.309 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 350 | -203 | 1.579 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 374 | -165 | 1.442 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 541 | -148 | 1.272 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 372 | -161 | 1.433 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 330 | -163 | 1.492 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 222 | -96 | 1.431 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 294 | -135 | 1.459 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 163 | -49 | 1.301 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 195 | -145 | 1.742 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 272 | 82 | 0.698 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 499 | -161 | 1.322 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -254 | -656 | -1.585 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 381 | -137 | 1.359 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 840 | -225 | 1.268 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 290 | -208 | 1.718 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 360 | -170 | 1.473 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 342 | -123 | 1.361 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 262 | -71 | 1.271 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 964 | -343 | 1.356 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 755 | -425 | 1.562 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 688 | -350 | 1.509 | |
HClO4 | perchloric acid | 5 | A' | 711 | 440 | -271 | 1.617 | |
HClO4 | perchloric acid | 6 | A' | 569 | 338 | -231 | 1.683 | |
HClO4 | perchloric acid | 7 | A' | 548 | 291 | -257 | 1.885 | |
HClO4 | perchloric acid | 8 | A' | 405 | 210 | -195 | 1.933 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 747 | -495 | 1.663 | |
HClO4 | perchloric acid | 10 | A" | 576 | 345 | -231 | 1.670 | |
HClO4 | perchloric acid | 11 | A" | 408 | 224 | -184 | 1.825 | |
HClO4 | perchloric acid | 12 | A" | 191 | -58 | -249 | -3.297 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3066 | 1275 | 0.584 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 645 | -171 | 1.265 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 426 | -149 | 1.349 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 394 | -139 | 1.353 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 366 | -154 | 1.420 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 668 | -282 | 1.421 |
SOCl2 | thionyl chloride | 2 | A' | 492 | 298 | -194 | 1.650 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 210 | -134 | 1.635 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 88 | -106 | 2.200 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 291 | -164 | 1.566 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 176 | -108 | 1.611 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 151 | -220 | 2.458 |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 873 | -684 | 1.783 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 197 | -1676 | 9.487 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 420 | -134 | 1.319 | |
HN3 | hydrogen azide | 4 | A' | 1151 | 896 | -254 | 1.284 | |
HN3 | hydrogen azide | 6 | A" | 607 | 437 | -170 | 1.389 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3073 | 1223 | 0.602 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 466 | -384 | 1.825 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 113 | -52 | 1.455 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 608 | -200 | 1.329 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 365 | -166 | 1.454 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 216 | -162 | 1.748 | |
F2SO | Thionyl Fluoride | 5 | A" | 747 | 576 | -171 | 1.297 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 262 | -131 | 1.498 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 724 | -486 | 1.671 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 158 | -44 | 1.274 |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 378 | -114 | 1.300 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 684 | -208 | 1.303 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 387 | -145 | 1.375 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 75 | -153 | 3.035 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 337 | -100 | 1.296 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 307 | -98 | 1.321 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 194 | -70 | 1.364 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 325 | 118 | 0.638 | |
BrF3 | Bromine trifluoride | 1 | A1 | 675 | 533 | -142 | 1.265 | |
BrF3 | Bromine trifluoride | 2 | A1 | 552 | 435 | -117 | 1.270 | |
BrF3 | Bromine trifluoride | 4 | B1 | 242 | 189 | -53 | 1.283 | |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 489 | -194 | 1.396 | |
BrF5 | bromine pentafluoride | 2 | A1 | 587 | 416 | -171 | 1.409 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 282 | -87 | 1.310 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 221 | -91 | 1.412 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 306 | -109 | 1.355 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 164 | -73 | 1.441 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 574 | -178 | 1.310 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 346 | -183 | 1.528 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 183 | -145 | 1.790 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 206 | -122 | 1.596 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 280 | -162 | 1.581 | |
N2O | Nitrous oxide | 3 | Π | 589 | 367 | -222 | 1.603 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 377 | -169 | 1.447 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 143 | -59 | 1.414 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 68 | -27 | 1.397 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 172 | -72 | 1.415 | |
NCl3 | nitrogen trichloride | 1 | A1 | 538 | 414 | -124 | 1.301 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 276 | -73 | 1.263 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 495 | -147 | 1.296 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 199 | -58 | 1.293 | |
O3 | Ozone | 3 | B2 | 1042 | 2887 | 1845 | 0.361 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 556 | -234 | 1.422 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 254 | -164 | 1.645 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 748 | -197 | 1.264 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 320 | -128 | 1.399 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 605 | -505 | 1.834 | |
SiO | Silicon monoxide | 1 | Σ | 1230 | 951 | -279 | 1.293 | |
NO | Nitric oxide | 1 | Σ | 1876 | 4322 | 2446 | 0.434 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1671 | -673 | 1.403 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2041 | 423 | 0.793 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 371 | -268 | 1.721 | |
S8 | Octasulfur | 1 | A1 | 475 | 353 | -122 | 1.345 | |
S8 | Octasulfur | 2 | A1 | 218 | 154 | -64 | 1.414 | |
S8 | Octasulfur | 4 | B2 | 243 | 183 | -60 | 1.331 | |
S8 | Octasulfur | 5 | E1 | 471 | 352 | -119 | 1.337 | |
S8 | Octasulfur | 6 | E1 | 191 | 141 | -50 | 1.357 | |
S8 | Octasulfur | 7 | E2 | 475 | 365 | -110 | 1.301 | |
S8 | Octasulfur | 8 | E2 | 152 | 113 | -39 | 1.348 | |
S8 | Octasulfur | 11 | E3 | 248 | 180 | -68 | 1.375 | |
N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 479 | -148 | 1.310 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 130 | -75 | 1.576 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 168 | 105 | 0.375 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 393 | -132 | 1.337 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 145 | -63 | 1.436 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 402 | -133 | 1.330 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 340 | -213 | 1.627 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 364 | -161 | 1.443 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 243 | -145 | 1.596 | |
C3O | Tricarbon monoxide | 4 | Π | 581 | 438 | -143 | 1.327 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -86 | -195 | -1.261 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 688 | -517 | 1.751 | |
NaO2 | Sodium superoxide | 1 | A1 | 1094 | 767 | -327 | 1.426 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 562 | 230 | 0.592 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2436 | 1434 | 0.411 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -266 | -463 | -0.737 | |
C3 | carbon trimer | 3 | Πu | 63 | -144 | -207 | -0.442 | |
C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 474 | -151 | 1.319 | |
C5H5- | cylopentadienyl anion | 14 | E2" | 600 | 431 | -169 | 1.391 | |
LiO2 | Lithium dioxide | 1 | A1 | 1094 | 783 | -311 | 1.397 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 2492 | 1983 | 0.204 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1713 | 713 | 0.584 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 2381 | 1053 | 0.558 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -416 | -739 | -0.777 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 46 | -114 | 3.456 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 509 | -266 | 1.522 | |
AsP | Arsenic monophosphide | 1 | Σ | 600 | 414 | -186 | 1.449 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 556 | -194 | 1.348 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -942 | -1536 | -0.631 | |
S3 | Sulfur trimer | 1 | A1 | 581 | 451 | -130 | 1.290 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 206 | -75 | 1.366 | |
Si2 | Silicon diatomic | 1 | Σg | 507 | 393 | -114 | 1.289 | |
H2S2 | Disulfane | 3 | A | 515 | 399 | -115 | 1.289 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 318 | -100 | 1.314 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 84 | -72 | 1.855 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 400 | -215 | 1.538 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 188 | -113 | 1.601 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 127 | -56 | 1.439 |
FSSF | Difluorodisulfane | 6 | B | 320 | 221 | -99 | 1.449 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1515 | -668 | 1.441 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2096 | 495 | 0.764 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 542 | -163 | 1.301 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 409 | -193 | 1.473 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 268 | -136 | 1.508 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 307 | -197 | 1.641 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 357 | -236 | 1.661 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 264 | -176 | 1.667 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 161 | -112 | 1.692 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 249 | -106 | 1.423 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 607 | -447 | 1.737 | |
HSSSH | trisulfane | 3 | A | 480 | 375 | -105 | 1.281 | |
HSSSH | trisulfane | 3 | A' | 480 | 374 | -106 | 1.283 | |
HSSSH | trisulfane | 5 | A' | 240 | 155 | -85 | 1.553 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 347 | -94 | 1.271 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 274 | -92 | 1.335 | |
HOClO | Chlorous acid | 4 | A | 592 | 338 | -254 | 1.752 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 412 | -110 | 1.268 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 414 | -117 | 1.284 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 525 | -430 | 1.819 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 312 | -93 | 1.297 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1145 | -356 | 1.311 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 935 | -285 | 1.305 | |
ClONO2 | Chlorine nitrate | 5 | A' | 563 | 397 | -167 | 1.420 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 267 | -167 | 1.625 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 180 | -93 | 1.518 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 556 | -155 | 1.280 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 89 | -35 | 1.392 |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 1216 | 374 | 0.693 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2809 | 867 | 0.691 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 344 | -95 | 1.275 | |
PN | Phosphorus mononitride | 1 | Σ | 1323 | 766 | -557 | 1.726 | |
CH2CS | Thioketene | 6 | B1 | 414 | 308 | -106 | 1.344 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 555 | -230 | 1.414 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 230 | -329 | 2.431 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 435 | -227 | 1.522 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 348 | 112 | 0.678 | |
FSN | Thiazyl fluoride | 2 | A' | 640 | 453 | -187 | 1.412 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 231 | -135 | 1.583 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 391 | -181 | 1.462 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 628 | 388 | 0.382 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 764 | -272 | 1.356 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 432 | -168 | 1.390 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1081 | -328 | 1.303 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 350 | -109 | 1.312 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 291 | -89 | 1.305 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 574 | -275 | 1.480 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 915 | -348 | 1.381 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 215 | -277 | 2.291 | |
BrOBr | Bromine oxide | 1 | A1 | 533 | 409 | -124 | 1.304 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 408 | -247 | 1.606 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 473 | -247 | 1.522 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 498 | -415 | 1.834 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 379 | -253 | 1.669 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 66089 | 65300 | 0.012 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 616 | -282 | 1.459 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 228 | -148 | 1.649 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 618 | -440 | 1.713 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 19 | -29 | 2.484 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 351 | -189 | 1.538 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 387 | -177 | 1.458 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 627 | 312 | 0.503 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 236 | -253 | 2.071 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2973 | 765 | 0.743 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 829 | -334 | 1.403 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 560 | -348 | 1.622 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 1511 | -536 | 1.355 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 488 | -304 | 1.624 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1337 | -531 | 1.397 | |
ONNO | NO dimer | 2 | A1 | 239 | 370 | 131 | 0.646 | |
ONNO | NO dimer | 3 | A1 | 135 | 249 | 114 | 0.540 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 242 | 125 | 0.483 |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 244 | -159 | 1.651 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 222 | -155 | 1.697 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 168 | 68 | 0.595 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 411 | -141 | 1.344 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 188 | -89 | 1.475 | |
ClONO | chlorine nitrite | 2 | A' | 858 | 671 | -187 | 1.278 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 317 | -89 | 1.282 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 176 | -94 | 1.538 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 2494 | 1007 | 0.596 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 131 | -81 | 1.621 | |
BrONO | Bromine nitrite | 2 | A' | 836 | 633 | -203 | 1.321 | |
BrONO | Bromine nitrite | 4 | A' | 391 | 286 | -105 | 1.367 | |
C60 | Buckminsterfullerene | 45 | Hu | 535 | 1472 | 937 | 0.363 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1019 | -277 | 1.272 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 357 | -181 | 1.508 | |
ONONO | Nitrosyl nitrite | 2 | A1 | 974 | 736 | -237 | 1.322 | |
ONONO | Nitrosyl nitrite | 3 | A1 | 395 | 308 | -87 | 1.284 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 106 | -34 | 1.316 | |
ONONO | Nitrosyl nitrite | 8 | B2 | 705 | 546 | -158 | 1.290 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 236 | -144 | 1.612 |