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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
MP2/6-31G
Calculated values were scaled by 0.9568.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 216 | 71 | 0.672 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 166 | 53 | 0.681 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 179 | -61 | 1.339 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 89 | -48 | 1.546 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 92 | -34 | 1.369 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 372 | 113 | 0.696 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 333 | 133 | 0.600 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 798 | -208 | 1.260 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 290 | -92 | 1.318 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 233 | -75 | 1.321 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 217 | -116 | 1.538 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 364 | -132 | 1.363 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 215 | -79 | 1.368 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 211 | -115 | 1.548 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 275 | -121 | 1.441 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 174 | -88 | 1.510 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 319 | -146 | 1.459 | |
C6H6 | Benzene | 8 | B2g | 703 | 475 | -228 | 1.479 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -206 | -290 | -0.408 |
C2H2 | Acetylene | 4 | Πg | 612 | 377 | -235 | 1.623 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3895 | 845 | 0.783 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2866 | 1066 | 0.628 | |
CH3CN | Acetonitrile | 8 | E | 362 | 282 | -80 | 1.285 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 439 | 150 | 0.658 |
HNCO | Isocyanic acid | 6 | A" | 656 | 501 | -156 | 1.311 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 104 | -68 | 1.662 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 211 | -65 | 1.310 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 58 | -17 | 1.287 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 54 | -33 | 1.605 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 79 | -31 | 1.401 |
C13H10 | Fluorene | 29 | A2 | 566 | 348 | -218 | 1.629 | |
C13H10 | Fluorene | 30 | A2 | 430 | 278 | -152 | 1.549 | |
C10H8 | naphthalene | 12 | Au | 581 | 430 | -151 | 1.350 | |
C10H8 | naphthalene | 27 | B2g | 770 | 408 | -362 | 1.887 | |
C10H8 | naphthalene | 28 | B2g | 461 | -383 | -844 | -1.203 | |
C9H8 | Indene | 40 | A" | 690 | 492 | -198 | 1.402 | |
C9H8 | Indene | 41 | A" | 549 | 406 | -143 | 1.353 | |
C6H5CN | phenyl cyanide | 19 | B1 | 688 | 509 | -179 | 1.353 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 461 | -227 | 1.492 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 532 | -155 | 1.292 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 93 | -29 | 1.310 | |
C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 589 | -205 | 1.349 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 184 | -57 | 1.307 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 418 | -1024 | 3.451 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.401 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3003 | 2732 | 0.090 | |
CHCCH2CH3 | 1-Butyne | 15 | A' | 197 | 141 | -55 | 1.389 | |
CHCCH2CH3 | 1-Butyne | 24 | torsion | A" | 213 | 143 | -70 | 1.492 |
C2H5CN | ethyl cyanide | 13 | A' | 226 | 180 | -46 | 1.255 | |
C3H3N | acrylonitrile | 15 | A" | 362 | 265 | -97 | 1.367 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 98 | -90 | 1.912 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 61 | 34 | 0.441 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 131 | 72 | 0.450 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 505 | -180 | 1.356 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 125 | -42 | 1.337 | |
C3H2N2 | Malononitrile | 8 | A2 | 367 | 288 | -79 | 1.276 | |
C3H2N2 | Malononitrile | 11 | B1 | 337 | 266 | -71 | 1.265 | |
C3H2N2 | Malononitrile | 15 | B2 | 366 | 290 | -76 | 1.262 | |
C4H4N2 | Succinonitrile | 17 | Bg | 387 | 277 | -110 | 1.396 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 19 | -41 | 3.085 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 8 | -57 | 7.945 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 498 | -169 | 1.339 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 115 | -139 | 2.205 |
C8H8 | cubane | 8 | Eu | 617 | 382 | -235 | 1.613 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 641 | -247 | 1.385 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 735 | -190 | 1.259 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 149 | -44 | 1.298 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 5 | E' | 1141 | 863 | -278 | 1.322 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 436 | -282 | 1.646 | |
CH2NN | diazomethane | 6 | B1 | 406 | 226 | -180 | 1.798 | |
CF3CN | Acetonitrile, trifluoro- | 8 | E | 196 | 145 | -51 | 1.353 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 210 | -509 | 3.427 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | 90 | -115 | 2.278 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 735 | -219 | 1.298 | |
HOCN | cyanic acid | 5 | A' | 460 | 322 | -138 | 1.428 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 116 | -124 | 2.072 |
CH(CN)3 | tricyanomethane | 12 | E | 149 | 115 | -34 | 1.298 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -847 | -1329 | -0.569 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 436 | -194 | 1.445 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 91 | -140 | 2.530 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 961 | -430 | 1.448 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 401 | -102 | 1.254 | |
C2N2 | Cyanogen | 5 | Πu | 234 | 179 | -55 | 1.308 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 64 | -26 | 1.416 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 457 | -228 | 1.498 | |
OCS | Carbonyl sulfide | 3 | Π | 520 | 399 | -121 | 1.304 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3435 | 835 | 0.757 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 730 | -254 | 1.348 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 630 | -185 | 1.294 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 584 | -161 | 1.276 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.449 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 798 | -220 | 1.276 | |
C3H6O | Oxetane | 18 | B1 | 90 | -81 | -170 | -1.115 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 936 | -292 | 1.312 | |
C3O2 | Carbon suboxide | 6 | Πu | 550 | 318 | -232 | 1.727 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -208 | -269 | -0.293 | |
ClCN | chlorocyanogen | 3 | Π | 378 | 299 | -79 | 1.263 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -415 | -639 | -0.540 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 438 | -254 | 1.581 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 192 | -56 | 1.289 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 520 | -152 | 1.292 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 712 | -2367 | 4.326 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.475 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 229 | -97 | 1.424 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 176 | -83 | 1.472 | |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 399 | -110 | 1.276 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 191 | -49 | 1.259 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 74 | -43 | 1.580 |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 47 | -61 | 2.320 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 770 | -226 | 1.294 | |
C4H2N2 | Fumaronitrile | 12 | Bg | 383 | 283 | -100 | 1.351 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 39 | -411 | 11.637 | |
CH2ClCCCl | 1,3-dichloropropyne | 8 | A' | 424 | 325 | -99 | 1.305 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 204 | -78 | 1.379 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 183 | -154 | 1.841 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 695 | -214 | 1.308 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 99 | -97 | 1.978 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 451 | 195 | 0.569 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 256 | -94 | 1.366 | |
FCN | Cyanogen fluoride | 3 | Π | 451 | 310 | -141 | 1.455 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 216 | 72 | 0.667 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 331 | -125 | 1.379 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 96 | -75 | 1.778 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 568 | -190 | 1.335 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 540 | -207 | 1.383 | |
FCO | Carbonyl fluoride | 1 | A' | 1862 | 2367 | 505 | 0.787 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 428 | -222 | 1.520 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1776 | 406 | 0.772 | |
HCCl | Chloromethylene | 3 | A' | 812 | 636 | -176 | 1.276 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 774 | 403 | 0.480 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 117 | -53 | 1.459 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 461 | -146 | 1.316 |
CNN | Diazocarbene | 3 | Π | 396 | 264 | -132 | 1.498 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 570 | -203 | 1.356 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 384 | -231 | 1.602 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 324 | -201 | 1.622 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 211 | -136 | 1.645 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 690 | 208 | 0.698 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 422 | 188 | 0.555 |
HCO | Formyl radical | 1 | A' | 2434 | 3149 | 714 | 0.773 | |
HCO | Formyl radical | 2 | A' | 1868 | 2329 | 461 | 0.802 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 862 | -274 | 1.318 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 108 | -156 | 2.451 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 83 | -275 | 4.313 |
HCCN | cyanomethylene | 5 | Π | 129 | -599 | -728 | -0.215 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 999 | -270 | 1.270 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 629 | -219 | 1.347 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 366 | -178 | 1.487 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 223 | -162 | 1.723 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 229 | -159 | 1.695 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 661 | -224 | 1.339 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 330 | -209 | 1.631 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1154 | -348 | 1.302 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 353 | -200 | 1.569 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 374 | -165 | 1.442 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 546 | -143 | 1.263 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 374 | -159 | 1.423 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 333 | -160 | 1.482 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 224 | -94 | 1.421 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 296 | -133 | 1.449 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 162 | -50 | 1.307 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 191 | -149 | 1.783 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 274 | 84 | 0.693 | |
CCl | carbon monochloride | 1 | Σ | 866 | 670 | -196 | 1.293 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 502 | -158 | 1.316 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 269 | -91 | 1.338 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -259 | -661 | -1.555 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 918 | -233 | 1.254 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 383 | -134 | 1.350 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 845 | -220 | 1.260 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 292 | -206 | 1.708 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 362 | -168 | 1.463 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 345 | -121 | 1.350 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 235 | -98 | 1.418 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 972 | -335 | 1.345 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 760 | -420 | 1.552 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 692 | -346 | 1.500 | |
HClO4 | perchloric acid | 5 | A' | 711 | 443 | -268 | 1.605 | |
HClO4 | perchloric acid | 6 | A' | 569 | 340 | -229 | 1.673 | |
HClO4 | perchloric acid | 7 | A' | 548 | 293 | -255 | 1.872 | |
HClO4 | perchloric acid | 8 | A' | 405 | 211 | -194 | 1.920 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 751 | -491 | 1.653 | |
HClO4 | perchloric acid | 10 | A" | 576 | 347 | -229 | 1.659 | |
HClO4 | perchloric acid | 11 | A" | 408 | 225 | -183 | 1.812 | |
HClO4 | perchloric acid | 12 | A" | 191 | -59 | -250 | -3.241 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 818 | -243 | 1.296 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 386 | -329 | 1.853 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 252 | -297 | 2.174 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 832 | -483 | 1.580 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 343 | -246 | 1.718 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 189 | -216 | 2.137 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 135 | -138 | 2.022 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3086 | 1295 | 0.580 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 649 | -167 | 1.258 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 429 | -146 | 1.342 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 396 | -137 | 1.345 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 368 | -152 | 1.413 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 675 | -275 | 1.407 |
H2SO4 | Sulfuric acid | 4 | A | 831 | 592 | -239 | 1.404 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 373 | -176 | 1.471 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 295 | -127 | 1.429 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 228 | -150 | 1.658 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 148 | -76 | 1.516 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 640 | -241 | 1.377 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 345 | -213 | 1.617 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 331 | -175 | 1.528 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 153 | -135 | 1.879 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 153 | -135 | 1.879 |
SOCl2 | thionyl chloride | 2 | A' | 492 | 300 | -192 | 1.639 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 212 | -132 | 1.623 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 89 | -105 | 2.183 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 292 | -163 | 1.556 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 177 | -107 | 1.601 | |
PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 392 | -112 | 1.286 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 191 | -61 | 1.321 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 139 | -59 | 1.429 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 152 | -219 | 2.442 |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 879 | -677 | 1.770 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 201 | -1672 | 9.326 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 424 | -131 | 1.309 | |
HNO2 | Nitrous acid | 5 | A' | 596 | 453 | -142 | 1.314 | |
HN3 | hydrogen azide | 4 | A' | 1151 | 903 | -247 | 1.273 | |
HN3 | hydrogen azide | 6 | A" | 607 | 439 | -168 | 1.382 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3095 | 1245 | 0.598 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 469 | -381 | 1.812 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 114 | -51 | 1.445 | |
F2O | Difluorine monoxide | 2 | A1 | 461 | 352 | -109 | 1.309 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 612 | -196 | 1.321 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 367 | -163 | 1.445 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 217 | -161 | 1.739 | |
F2SO | Thionyl Fluoride | 5 | A" | 747 | 579 | -168 | 1.290 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 264 | -129 | 1.489 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 729 | -481 | 1.659 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 160 | -42 | 1.266 |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 381 | -111 | 1.292 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 364 | -123 | 1.339 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 256 | -88 | 1.343 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 688 | -204 | 1.297 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 390 | -142 | 1.366 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 75 | -153 | 3.046 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 213 | -55 | 1.255 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 340 | -97 | 1.286 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 309 | -96 | 1.312 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 195 | -69 | 1.354 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 326 | 119 | 0.636 | |
BrF3 | Bromine trifluoride | 1 | A1 | 675 | 536 | -139 | 1.260 | |
BrF3 | Bromine trifluoride | 2 | A1 | 552 | 437 | -115 | 1.264 | |
BrF3 | Bromine trifluoride | 4 | B1 | 242 | 190 | -52 | 1.275 | |
FNO3 | Fluorine nitrate | 5 | A' | 633 | 446 | -187 | 1.419 | |
FNO3 | Fluorine nitrate | 6 | A' | 455 | 310 | -145 | 1.468 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 210 | -93 | 1.443 | |
FNO3 | Fluorine nitrate | 8 | A" | 709 | 551 | -158 | 1.287 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 101 | -51 | 1.505 |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 492 | -191 | 1.389 | |
BrF5 | bromine pentafluoride | 2 | A1 | 587 | 420 | -167 | 1.399 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 283 | -86 | 1.302 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 222 | -90 | 1.404 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 308 | -107 | 1.348 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 166 | -71 | 1.431 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 578 | -174 | 1.301 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 349 | -180 | 1.517 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 185 | -143 | 1.777 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 207 | -121 | 1.586 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 282 | -160 | 1.570 | |
Cl2O | Dichlorine monoxide | 1 | A1 | 639 | 494 | -145 | 1.295 | |
Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 233 | -63 | 1.270 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 407 | -170 | 1.417 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 203 | -205 | 2.008 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 106 | -112 | 2.062 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 150 | -132 | 1.878 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 367 | -219 | 1.595 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 201 | -187 | 1.928 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 205 | -157 | 1.763 | |
N2O | Nitrous oxide | 3 | Π | 589 | 369 | -220 | 1.596 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 380 | -166 | 1.435 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 144 | -58 | 1.401 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 69 | -26 | 1.386 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 174 | -70 | 1.403 | |
NCl3 | nitrogen trichloride | 1 | A1 | 538 | 417 | -121 | 1.291 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 278 | -71 | 1.255 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 499 | -143 | 1.287 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 200 | -57 | 1.285 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 338 | -143 | 1.423 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 191 | -75 | 1.391 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 427 | -163 | 1.381 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 242 | -91 | 1.377 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 130 | -57 | 1.434 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 337 | -87 | 1.256 | |
SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 118 | -32 | 1.266 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 285 | -109 | 1.384 | |
PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 357 | -108 | 1.304 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 223 | -76 | 1.344 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 434 | -158 | 1.364 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 193 | -80 | 1.414 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 62 | -38 | 1.613 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 189 | -93 | 1.491 | |
O3 | Ozone | 3 | B2 | 1042 | 2908 | 1865 | 0.358 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 560 | -230 | 1.411 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 256 | -162 | 1.635 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 754 | -192 | 1.254 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 322 | -125 | 1.389 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 610 | -500 | 1.821 | |
SiO | Silicon monoxide | 1 | Σ | 1230 | 957 | -273 | 1.285 | |
NO | Nitric oxide | 1 | Σ | 1876 | 4352 | 2476 | 0.431 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1682 | -662 | 1.394 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2056 | 438 | 0.787 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 374 | -265 | 1.711 | |
S8 | Octasulfur | 1 | A1 | 475 | 356 | -119 | 1.335 | |
S8 | Octasulfur | 2 | A1 | 218 | 156 | -62 | 1.401 | |
S8 | Octasulfur | 4 | B2 | 243 | 184 | -59 | 1.319 | |
S8 | Octasulfur | 5 | E1 | 471 | 355 | -116 | 1.327 | |
S8 | Octasulfur | 6 | E1 | 191 | 142 | -49 | 1.345 | |
S8 | Octasulfur | 7 | E2 | 475 | 368 | -107 | 1.292 | |
S8 | Octasulfur | 8 | E2 | 152 | 114 | -38 | 1.336 | |
S8 | Octasulfur | 11 | E3 | 248 | 182 | -66 | 1.363 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 207 | -58 | 1.283 | |
N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 518 | -139 | 1.267 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 128 | -137 | 2.067 | |
N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 369 | -111 | 1.302 | |
N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 329 | -96 | 1.290 | |
N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 482 | -145 | 1.302 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 131 | -74 | 1.567 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 169 | 106 | 0.373 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 396 | -129 | 1.327 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 146 | -62 | 1.423 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 405 | -130 | 1.320 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 342 | -212 | 1.620 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 365 | -159 | 1.436 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 244 | -143 | 1.588 | |
C3O | Tricarbon monoxide | 4 | Π | 581 | 439 | -142 | 1.323 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -96 | -205 | -1.132 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 692 | -512 | 1.740 | |
NaO2 | Sodium superoxide | 1 | A1 | 1094 | 776 | -318 | 1.410 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 614 | 281 | 0.542 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2428 | 1426 | 0.413 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -271 | -468 | -0.724 | |
C3 | carbon trimer | 3 | Πu | 63 | -150 | -213 | -0.423 | |
C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 475 | -150 | 1.317 | |
C5H5- | cylopentadienyl anion | 14 | E2" | 600 | 431 | -169 | 1.393 | |
LiO2 | Lithium dioxide | 1 | A1 | 1094 | 789 | -305 | 1.387 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 2484 | 1975 | 0.205 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1722 | 722 | 0.581 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 390 | -221 | 1.566 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 2387 | 1060 | 0.556 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -431 | -754 | -0.749 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 33 | -127 | 4.829 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 514 | -261 | 1.508 | |
P4 | Phosphorus tetramer | 1 | A1 | 601 | 419 | -181 | 1.432 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 246 | -115 | 1.469 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 316 | -151 | 1.478 | |
AsP | Arsenic monophosphide | 1 | Σ | 600 | 417 | -183 | 1.438 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 560 | -190 | 1.340 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 936 | -290 | 1.310 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -945 | -1539 | -0.629 | |
S3 | Sulfur trimer | 1 | A1 | 581 | 454 | -127 | 1.280 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 207 | -74 | 1.355 | |
Si2 | Silicon diatomic | 1 | Σg | 507 | 397 | -110 | 1.278 | |
Be(OH)2 | Beryllium hydroxide | 8 | B | 456 | 362 | -94 | 1.260 | |
ClNO2 | Nitryl chloride | 3 | A1 | 364 | 270 | -93 | 1.345 | |
ClNO2 | Nitryl chloride | 6 | B2 | 408 | 325 | -83 | 1.255 | |
H2S2 | Disulfane | 3 | A | 515 | 402 | -112 | 1.280 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 320 | -97 | 1.304 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 85 | -71 | 1.825 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 360 | -112 | 1.311 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 339 | -143 | 1.420 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 235 | -101 | 1.430 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 153 | -48 | 1.312 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 403 | -212 | 1.524 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 189 | -112 | 1.589 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 128 | -55 | 1.428 |
FSSF | Difluorodisulfane | 6 | B | 320 | 223 | -97 | 1.437 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1167 | -356 | 1.305 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1525 | -658 | 1.431 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2111 | 510 | 0.759 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 545 | -160 | 1.294 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 411 | -191 | 1.465 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 270 | -134 | 1.498 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 309 | -196 | 1.634 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 358 | -234 | 1.653 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 266 | -175 | 1.658 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 162 | -111 | 1.682 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 251 | -104 | 1.414 | |
HPO | Hydrogen phosphorus oxide | 2 | A' | 1188 | 891 | -297 | 1.333 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 611 | -444 | 1.727 | |
HSSSH | trisulfane | 3 | A | 480 | 378 | -102 | 1.271 | |
HSSSH | trisulfane | 3 | A' | 480 | 377 | -103 | 1.273 | |
HSSSH | trisulfane | 5 | A' | 240 | 156 | -84 | 1.540 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 349 | -92 | 1.263 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 276 | -90 | 1.327 | |
HOClO | Chlorous acid | 4 | A | 592 | 341 | -251 | 1.736 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 415 | -108 | 1.259 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 417 | -115 | 1.275 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 528 | -427 | 1.809 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 487 | -145 | 1.298 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 314 | -91 | 1.288 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1153 | -348 | 1.302 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 5235 | 4015 | 0.233 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 720 | -245 | 1.340 | |
ClONO2 | Chlorine nitrate | 5 | A' | 563 | 399 | -164 | 1.411 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 268 | -166 | 1.616 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 181 | -92 | 1.510 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 559 | -152 | 1.272 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 89 | -35 | 1.387 |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 1224 | 381 | 0.689 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 4177 | 2690 | 0.356 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 995 | 416 | 0.582 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 555 | 179 | 0.677 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2828 | 886 | 0.687 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 2924 | 1481 | 0.494 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1002 | 588 | 0.413 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 431 | 229 | 0.468 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 346 | -93 | 1.269 | |
PN | Phosphorus mononitride | 1 | Σ | 1323 | 772 | -551 | 1.714 | |
CH2CS | Thioketene | 6 | B1 | 414 | 305 | -109 | 1.357 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 558 | -227 | 1.407 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 231 | -328 | 2.420 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 438 | -224 | 1.512 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 350 | 114 | 0.675 | |
FSN | Thiazyl fluoride | 2 | A' | 640 | 456 | -184 | 1.403 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 233 | -133 | 1.572 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 393 | -179 | 1.455 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 633 | 393 | 0.379 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 769 | -267 | 1.347 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 434 | -166 | 1.382 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1089 | -320 | 1.294 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 352 | -107 | 1.303 | |
BCl | boron monochloride | 1 | Σ | 829 | 650 | -180 | 1.276 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 293 | -87 | 1.296 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 575 | -274 | 1.477 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 920 | -343 | 1.372 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 217 | -275 | 2.272 | |
BrOBr | Bromine oxide | 1 | A1 | 533 | 411 | -122 | 1.297 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 408 | -247 | 1.604 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 477 | -243 | 1.508 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 502 | -411 | 1.819 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 381 | -251 | 1.659 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 62182 | 61393 | 0.013 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 620 | -278 | 1.449 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 229 | -146 | 1.635 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 618 | -440 | 1.712 | |
H3+ | hydrogen trimer cation | 1 | A1' | 3178 | 3585 | 407 | 0.886 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 314 | 266 | 0.152 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 354 | -186 | 1.527 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 513 | -149 | 1.290 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 388 | -176 | 1.453 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 623 | 308 | 0.505 | |
NH2NN+ | hydrazoic acid, protonated | 5 | A' | 530 | 422 | -108 | 1.256 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 233 | -256 | 2.095 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2994 | 786 | 0.738 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 833 | -330 | 1.396 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 564 | -344 | 1.611 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 1520 | -527 | 1.347 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -300 | 1.611 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1347 | -522 | 1.387 | |
ONNO | NO dimer | 2 | A1 | 239 | 373 | 133 | 0.643 | |
ONNO | NO dimer | 3 | A1 | 135 | 250 | 115 | 0.538 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 244 | 127 | 0.480 |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 245 | -158 | 1.642 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 223 | -154 | 1.688 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 169 | 69 | 0.592 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 414 | -138 | 1.333 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 189 | -88 | 1.463 | |
ClONO | chlorine nitrite | 2 | A' | 858 | 676 | -182 | 1.269 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 319 | -87 | 1.274 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 177 | -93 | 1.530 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 935 | -552 | 1.590 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 131 | -81 | 1.618 | |
BrONO | Bromine nitrite | 2 | A' | 836 | 637 | -199 | 1.313 | |
BrONO | Bromine nitrite | 4 | A' | 391 | 288 | -103 | 1.360 | |
C60 | Buckminsterfullerene | 38 | Hg | 431 | 1491 | 1060 | 0.289 | |
C60 | Buckminsterfullerene | 39 | Hg | 267 | 1433 | 1166 | 0.186 | |
C60 | Buckminsterfullerene | 43 | Hu | 737 | 1482 | 745 | 0.497 | |
C60 | Buckminsterfullerene | 44 | Hu | 694 | 1275 | 581 | 0.544 | |
C60 | Buckminsterfullerene | 45 | Hu | 535 | 1151 | 616 | 0.465 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1026 | -270 | 1.264 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 360 | -179 | 1.497 | |
ONONO | Nitrosyl nitrite | 2 | A1 | 974 | 742 | -232 | 1.313 | |
ONONO | Nitrosyl nitrite | 3 | A1 | 395 | 310 | -85 | 1.275 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 107 | -33 | 1.308 | |
ONONO | Nitrosyl nitrite | 8 | B2 | 705 | 550 | -154 | 1.281 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 237 | -143 | 1.603 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4111 | 417 | 0.899 |