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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
B3LYP/SDD
Calculated values were scaled by 0.9613.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.642 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 179 | -61 | 1.341 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 88 | -49 | 1.549 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 97 | -29 | 1.294 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 416 | 157 | 0.623 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 71 | -22 | 1.319 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 317 | 117 | 0.631 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 714 | -292 | 1.408 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 288 | -94 | 1.326 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 231 | -77 | 1.334 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 246 | -87 | 1.352 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 744 | -269 | 1.362 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 523 | -180 | 1.345 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 319 | -177 | 1.553 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 203 | -91 | 1.445 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 218 | -108 | 1.498 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 260 | -136 | 1.524 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 169 | -93 | 1.554 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 597 | -174 | 1.291 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 308 | -157 | 1.510 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -442 | -526 | -0.190 |
CH3NH2 | methyl amine | 9 | A' | 780 | 555 | -225 | 1.405 | |
CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 602 | -171 | 1.285 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 448 | -256 | 1.570 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.496 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 520 | -218 | 1.419 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 512 | 223 | 0.564 |
HNCO | Isocyanic acid | 4 | A' | 777 | 562 | -214 | 1.381 | |
HNCO | Isocyanic acid | 5 | A' | 577 | 317 | -260 | 1.822 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 80 | -92 | 2.139 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 215 | -61 | 1.285 | |
SiCl3CH3 | methyltrichlorosilane | 4 | A1 | 458 | 363 | -95 | 1.261 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 50 | -18 | 1.349 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 201 | -75 | 1.371 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 98 | -38 | 1.387 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 31 | -79 | 3.540 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 50 | -16 | 1.322 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.273 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 71 | -20 | 1.282 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 100 | -33 | 1.334 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 406 | -1036 | 3.550 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 812 | -339 | 1.417 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3000 | 2036 | 0.321 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 103 | -85 | 1.832 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 74 | 47 | 0.363 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 146 | 87 | 0.404 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 85 | -45 | 1.536 |
C5H12 | Pentane | 23 | A2 | 131 | 99 | -32 | 1.328 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 144 | -49 | 1.337 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 20 | -40 | 2.985 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 107 | -28 | 1.263 |
C4H9N | Pyrrolidine | 36 | A" | 65 | 28 | -37 | 2.297 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 219 | -69 | 1.317 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 88 | -22 | 1.256 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 112 | -142 | 2.265 |
KCN | Potassium cyanide | 3 | A' | 139 | 99 | -40 | 1.399 | |
HNCNH | diiminomethane | 8 | B | 890 | 695 | -195 | 1.280 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 143 | -56 | 1.388 |
C2H2N2O | Furazan | 15 | B2 | 888 | 705 | -183 | 1.260 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 139 | -54 | 1.392 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 530 | -188 | 1.356 | |
N2H4 | Hydrazine | 6 | A | 780 | 604 | -176 | 1.291 | |
N2H4 | Hydrazine | 12 | B | 966 | 562 | -404 | 1.718 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 56 | -19 | 1.331 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | 64 | -18 | 1.277 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 182 | -61 | 1.334 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 89 | -151 | 2.691 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 939 | -452 | 1.481 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3458 | 858 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.283 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 778 | -206 | 1.266 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 644 | -171 | 1.265 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 70 | -92 | 2.302 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 953 | -275 | 1.288 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 130 | 69 | 0.468 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 331 | 107 | 0.677 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 192 | -56 | 1.293 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 667 | -2411 | 4.613 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.480 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 174 | -85 | 1.488 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 179 | -48 | 1.269 | |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 401 | -108 | 1.270 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 72 | -45 | 1.624 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 218 | -56 | 1.256 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 749 | -247 | 1.331 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 147 | -37 | 1.255 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 286 | -164 | 1.572 | |
C4H6O | Cyclobutanone | 12 | A2 | 1163 | 929 | -234 | 1.252 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 651 | -258 | 1.397 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | 27 | -36 | 2.304 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 156 | -39 | 1.251 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 452 | 195 | 0.568 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 206 | -72 | 1.351 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 227 | -123 | 1.540 | |
GeH3CH3 | methyl germane | 6 | A2 | 157 | 123 | -34 | 1.277 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 211 | 67 | 0.681 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 352 | -104 | 1.294 | |
CCl2 | dichloromethylene | 2 | A1 | 335 | 265 | -70 | 1.264 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 595 | -163 | 1.274 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 355 | -92 | 1.261 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 526 | -221 | 1.419 | |
HCCl | Chloromethylene | 3 | A' | 812 | 643 | -169 | 1.263 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 109 | -61 | 1.559 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 122 | -52 | 1.428 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 535 | -238 | 1.445 | |
SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 503 | -138 | 1.275 | |
SF6 | Sulfur Hexafluoride | 3 | T1u | 948 | 736 | -211 | 1.287 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 378 | -238 | 1.629 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 322 | -203 | 1.633 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 212 | -135 | 1.634 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 215 | -119 | 1.553 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 866 | -270 | 1.312 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 155 | -109 | 1.708 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 107 | -251 | 3.361 |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 875 | -394 | 1.451 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 590 | -258 | 1.437 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 340 | -204 | 1.602 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 222 | -163 | 1.734 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 225 | -163 | 1.723 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 623 | -262 | 1.420 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 310 | -229 | 1.738 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 995 | -507 | 1.509 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 329 | -224 | 1.679 | |
CH3SO2NH2 | methanesulfonamide | 8 | A' | 989 | 787 | -202 | 1.256 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 571 | -207 | 1.363 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 473 | -216 | 1.457 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 343 | -190 | 1.553 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 313 | -180 | 1.574 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 220 | -98 | 1.443 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 288 | -141 | 1.488 | |
CCl | carbon monochloride | 1 | Σ | 866 | 675 | -191 | 1.282 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 922 | -243 | 1.264 | |
CH2CHO | Vinyloxy radical | 11 | A" | 557 | 811 | 254 | 0.687 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 242 | -160 | 1.663 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 238 | -585 | 3.454 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 287 | -86 | 1.300 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 868 | -284 | 1.327 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 388 | -130 | 1.335 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 955 | -406 | 1.425 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 740 | -325 | 1.438 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 279 | -219 | 1.784 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 945 | -446 | 1.472 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 343 | -187 | 1.545 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 364 | -102 | 1.280 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 964 | -343 | 1.356 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 641 | -539 | 1.840 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 565 | -473 | 1.836 | |
HClO4 | perchloric acid | 5 | A' | 711 | 433 | -278 | 1.640 | |
HClO4 | perchloric acid | 6 | A' | 569 | 271 | -298 | 2.098 | |
HClO4 | perchloric acid | 7 | A' | 548 | 258 | -290 | 2.121 | |
HClO4 | perchloric acid | 8 | A' | 405 | 186 | -219 | 2.175 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 639 | -603 | 1.943 | |
HClO4 | perchloric acid | 10 | A" | 576 | 271 | -305 | 2.126 | |
HClO4 | perchloric acid | 11 | A" | 408 | 193 | -215 | 2.110 | |
HClO4 | perchloric acid | 12 | A" | 191 | 82 | -109 | 2.333 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 585 | -476 | 1.813 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 458 | -257 | 1.562 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 260 | -289 | 2.108 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 659 | -656 | 1.997 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 278 | -311 | 2.122 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 180 | -225 | 2.249 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 196 | -77 | 1.392 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 483 | -1308 | 3.711 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 623 | -193 | 1.310 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 422 | -153 | 1.363 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 385 | -148 | 1.383 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 128 | -46 | 1.355 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 367 | -153 | 1.415 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 397 | -553 | 2.392 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 835 | -301 | 1.361 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 559 | -272 | 1.486 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 347 | -201 | 1.578 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 304 | -118 | 1.389 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 240 | -138 | 1.576 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 177 | -47 | 1.263 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 1128 | -324 | 1.288 | |
H2SO4 | Sulfuric acid | 11 | B | 1157 | 924 | -233 | 1.252 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 612 | -270 | 1.441 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 335 | -223 | 1.664 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 317 | -189 | 1.599 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 193 | -94 | 1.488 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 193 | -94 | 1.488 |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 953 | -298 | 1.313 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 364 | -128 | 1.351 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 237 | -107 | 1.450 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 108 | -86 | 1.792 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 203 | -81 | 1.396 | |
PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 397 | -107 | 1.269 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 179 | -73 | 1.407 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 130 | -68 | 1.519 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 176 | -195 | 2.104 |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 127 | -38 | 1.300 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 1003 | -332 | 1.331 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 609 | -200 | 1.328 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 348 | -183 | 1.525 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 217 | -161 | 1.742 | |
F2SO | Thionyl Fluoride | 5 | A" | 747 | 571 | -176 | 1.308 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 266 | -127 | 1.478 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 932 | -278 | 1.299 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 354 | -133 | 1.376 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 257 | -87 | 1.337 | |
SbF3 | Antimony Trifluoride | 4 | E | 215 | 171 | -44 | 1.257 | |
GeF4 | Germanium tetrafluoride | 2 | E | 203 | 162 | -41 | 1.250 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 668 | -223 | 1.334 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 339 | -193 | 1.571 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 104 | -124 | 2.202 | |
SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 321 | -91 | 1.285 | |
SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 666 | -199 | 1.299 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 237 | -116 | 1.489 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 356 | -119 | 1.336 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 204 | -64 | 1.317 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 308 | -81 | 1.262 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 557 | -153 | 1.276 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 229 | -89 | 1.387 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 196 | -80 | 1.411 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 137 | -52 | 1.379 | |
SeF6 | Selenium hexafluoride | 1 | A1g | 707 | 542 | -165 | 1.304 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 309 | -128 | 1.414 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 287 | -118 | 1.413 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 189 | -75 | 1.395 | |
AsF3 | Arsenic trifluoride | 2 | A1 | 337 | 269 | -68 | 1.251 | |
AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 586 | -148 | 1.253 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 298 | -74 | 1.250 | |
AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 308 | -78 | 1.251 | |
MgCl2 | Magnesium dichloride | 3 | Πu | 110 | 85 | -25 | 1.289 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 158 | -84 | 1.528 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 251 | -99 | 1.395 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1112 | -374 | 1.336 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 962 | -281 | 1.292 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 855 | -295 | 1.345 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 613 | -283 | 1.462 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 570 | -253 | 1.444 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 346 | -216 | 1.625 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 326 | -225 | 1.690 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 319 | -199 | 1.624 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 269 | -140 | 1.521 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 239 | -151 | 1.633 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 148 | -118 | 1.798 | |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 529 | -154 | 1.291 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 243 | -126 | 1.521 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 220 | -92 | 1.421 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 272 | -143 | 1.528 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 165 | -72 | 1.433 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 29 | -43 | 2.486 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 121 | -41 | 1.336 | |
PBr3 | Phosphorus tribromide | 3 | E | 400 | 310 | -90 | 1.290 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 85 | -31 | 1.360 | |
SiBr4 | Silicon tetrabromide | 1 | A1 | 249 | 196 | -53 | 1.271 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 55 | -65 | 2.178 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 564 | -188 | 1.333 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 416 | -113 | 1.272 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 169 | -159 | 1.936 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 228 | -100 | 1.440 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 264 | -178 | 1.671 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 839 | -366 | 1.437 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 395 | -182 | 1.461 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 251 | -157 | 1.626 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 111 | -107 | 1.959 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 160 | -122 | 1.760 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 404 | -182 | 1.449 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 230 | -158 | 1.689 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 955 | -479 | 1.501 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 212 | -150 | 1.704 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 395 | -151 | 1.384 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 372 | -94 | 1.253 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 141 | -61 | 1.431 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 64 | -31 | 1.494 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 166 | -78 | 1.466 | |
SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 400 | -99 | 1.249 | |
SiHCl3 | Trichlorosilane | 6 | E | 176 | 141 | -35 | 1.250 | |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1038 | -284 | 1.274 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 334 | -147 | 1.440 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 179 | -87 | 1.486 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 429 | -161 | 1.375 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 234 | -99 | 1.425 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 125 | -62 | 1.495 | |
SbCl3 | Antimony Trichloride | 2 | A1 | 153 | 120 | -33 | 1.273 | |
SbCl3 | Antimony Trichloride | 4 | E | 122 | 97 | -25 | 1.258 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 330 | -94 | 1.285 | |
SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 116 | -34 | 1.290 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 278 | -116 | 1.418 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 211 | -88 | 1.417 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 424 | -168 | 1.396 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 187 | -86 | 1.456 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 61 | -39 | 1.628 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 179 | -103 | 1.574 | |
GeCl4 | Germanium Tetrachloride | 1 | A1 | 396 | 311 | -85 | 1.274 | |
GeCl4 | Germanium Tetrachloride | 2 | E | 134 | 100 | -34 | 1.337 | |
GeCl4 | Germanium Tetrachloride | 4 | T2 | 172 | 138 | -34 | 1.250 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 524 | -266 | 1.507 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 220 | -198 | 1.898 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 542 | -281 | 1.520 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 622 | -323 | 1.520 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 267 | -181 | 1.679 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 625 | -485 | 1.776 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 120 | -40 | 1.339 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 657 | -447 | 1.681 | |
S8 | Octasulfur | 1 | A1 | 475 | 372 | -103 | 1.278 | |
S8 | Octasulfur | 2 | A1 | 218 | 156 | -62 | 1.401 | |
S8 | Octasulfur | 3 | B1 | 411 | 287 | -124 | 1.430 | |
S8 | Octasulfur | 4 | B2 | 243 | 173 | -70 | 1.407 | |
S8 | Octasulfur | 5 | E1 | 471 | 369 | -102 | 1.277 | |
S8 | Octasulfur | 6 | E1 | 191 | 139 | -52 | 1.377 | |
S8 | Octasulfur | 7 | E2 | 475 | 373 | -102 | 1.273 | |
S8 | Octasulfur | 8 | E2 | 152 | 108 | -44 | 1.406 | |
S8 | Octasulfur | 10 | E3 | 437 | 329 | -108 | 1.329 | |
S8 | Octasulfur | 11 | E3 | 248 | 178 | -70 | 1.395 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 209 | -56 | 1.266 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 124 | 61 | 0.510 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 412 | -113 | 1.274 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 140 | -68 | 1.481 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 411 | -124 | 1.303 | |
SF5 | Sulfur pentafluoride | 1 | A1 | 892 | 689 | -203 | 1.294 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 466 | -167 | 1.358 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 257 | -297 | 2.154 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 560 | -257 | 1.459 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 280 | -245 | 1.875 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 189 | -198 | 2.044 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 209 | 100 | 0.521 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -260 | -457 | -0.755 | |
C3 | carbon trimer | 3 | Πu | 63 | 266 | 203 | 0.238 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 365 | 177 | 0.515 |
PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 846 | -230 | 1.271 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 865 | -462 | 1.534 | |
P4 | Phosphorus tetramer | 1 | A1 | 601 | 477 | -123 | 1.258 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 278 | -83 | 1.297 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 357 | -110 | 1.306 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 648 | -169 | 1.262 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 434 | -160 | 1.369 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 437 | 156 | 0.642 | |
Si2 | Silicon diatomic | 1 | Σg | 507 | 404 | -103 | 1.256 | |
P2H4 | Diphosphine | 6 | A | 437 | 350 | -87 | 1.250 | |
P2H4 | Diphosphine | 7 | A | 169 | 125 | -44 | 1.357 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 87 | -24 | 1.269 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 60 | -19 | 1.325 | |
Fe(CO)5 | Iron pentacarbonyl | 6 | A2" | 2034 | 594 | -1440 | 3.425 | |
Fe(CO)5 | Iron pentacarbonyl | 7 | A2" | 619 | 464 | -155 | 1.333 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | 50 | -25 | 1.497 | |
H2S2 | Disulfane | 3 | A | 515 | 404 | -110 | 1.272 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 312 | -105 | 1.337 |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 267 | -94 | 1.354 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 105 | -51 | 1.483 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 188 | -62 | 1.328 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 307 | -102 | 1.331 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 242 | -64 | 1.265 | |
SiH3Br | bromosilane | 3 | A1 | 430 | 339 | -91 | 1.269 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 440 | -111 | 1.252 | |
SiI4 | silicon tetraiodide | 1 | A1 | 168 | 133 | -35 | 1.268 | |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1100 | -317 | 1.288 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 665 | -208 | 1.314 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 348 | -124 | 1.357 | |
F3PO | Phosphoryl fluoride | 4 | E | 991 | 789 | -202 | 1.257 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 325 | -157 | 1.483 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 233 | -103 | 1.442 | |
SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 416 | -106 | 1.254 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 147 | -54 | 1.366 | |
HSiBr | monobromosilylene | 3 | A' | 413 | 315 | -98 | 1.311 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 386 | -229 | 1.591 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 187 | -114 | 1.607 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 129 | -54 | 1.417 |
FSSF | Difluorodisulfane | 6 | B | 320 | 220 | -100 | 1.458 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 141 | -75 | 1.528 | |
SF5Cl | sulfur chloropentafluoride | 1 | A1 | 851 | 663 | -188 | 1.283 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 501 | -205 | 1.408 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 403 | -200 | 1.495 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 265 | -139 | 1.526 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 305 | -199 | 1.653 | |
SF5Cl | sulfur chloropentafluoride | 6 | B2 | 622 | 484 | -138 | 1.286 | |
SF5Cl | sulfur chloropentafluoride | 8 | E | 909 | 700 | -209 | 1.299 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 355 | -237 | 1.667 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 262 | -179 | 1.683 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 157 | -116 | 1.735 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 250 | -105 | 1.421 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 899 | -245 | 1.272 | |
HSSSH | trisulfane | 8 | B | 480 | 375 | -105 | 1.279 | |
HSSSH | trisulfane | 5 | A' | 240 | 148 | -92 | 1.622 | |
HSSSH | trisulfane | 8 | A" | 480 | 376 | -104 | 1.276 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 274 | -92 | 1.336 | |
PF2+ | Phosphorus difluoride cation | 1 | A1 | 1012 | 810 | -203 | 1.250 | |
PF2+ | Phosphorus difluoride cation | 3 | B2 | 1049 | 816 | -233 | 1.285 | |
HOClO | Chlorous acid | 3 | A | 978 | 665 | -313 | 1.471 | |
HOClO | Chlorous acid | 4 | A | 592 | 469 | -122 | 1.260 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 412 | -111 | 1.269 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 419 | -112 | 1.267 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 620 | -335 | 1.540 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 324 | -81 | 1.251 | |
SBr2 | Sulfur dibromide | 3 | B2 | 418 | 333 | -85 | 1.255 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 116 | -37 | 1.320 | |
C2H4O4 | Formic acid dimer | 13 | Au | 69 | 102 | 33 | 0.680 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 438 | -158 | 1.360 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 205 | -68 | 1.332 | |
SiBr | Silicon monobromide | 1 | Σ | 421 | 323 | -98 | 1.303 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 417 | -115 | 1.275 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 321 | -85 | 1.263 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 224 | -66 | 1.296 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 566 | -243 | 1.428 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 445 | -132 | 1.297 | |
PF+ | phosphorus monofluoride cation | 1 | Σ | 1043 | 828 | -215 | 1.259 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 423 | -124 | 1.293 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 239 | -174 | 1.728 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 113 | -88 | 1.783 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 660 | -167 | 1.252 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 518 | -267 | 1.516 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 217 | -342 | 2.571 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 386 | -276 | 1.715 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 281 | -85 | 1.301 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 397 | -175 | 1.440 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 193 | 61 | 0.684 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 596 | 356 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 745 | -291 | 1.391 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 406 | -194 | 1.479 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1029 | -380 | 1.369 | |
BCl | boron monochloride | 1 | Σ | 829 | 642 | -187 | 1.292 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 872 | -294 | 1.337 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 473 | -206 | 1.435 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 272 | -108 | 1.396 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 621 | -178 | 1.287 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 221 | -91 | 1.413 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 608 | -240 | 1.395 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 233 | -259 | 2.110 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 412 | -243 | 1.591 | |
AlBr | Aluminum monobromide | 1 | Σ | 375 | 290 | -85 | 1.293 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 82 | -23 | 1.274 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 540 | -180 | 1.333 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 708 | -205 | 1.290 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 468 | -322 | 1.688 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 313 | -161 | 1.515 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 242 | -134 | 1.554 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 30 | -18 | 1.607 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 739 | -483 | 1.654 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 484 | -210 | 1.434 | |
ClOF3 | Chlorine trifluoride oxide | 3 | A' | 489 | 382 | -107 | 1.280 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 262 | -220 | 1.843 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 168 | -151 | 1.904 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 114 | -110 | 1.961 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 290 | -209 | 1.719 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 218 | -194 | 1.893 | |
SF3 | Sulfur trifluoride | 5 | A" | 682 | 534 | -148 | 1.276 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 206 | -78 | 1.377 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 348 | -192 | 1.551 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 476 | -186 | 1.392 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 353 | -97 | 1.274 | |
ClS2 | Sulfur chloride | 3 | A' | 196 | 150 | -46 | 1.307 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 603 | 288 | 0.522 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2977 | 769 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2131 | 510 | 0.761 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 887 | -276 | 1.311 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 323 | -167 | 1.517 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 455 | -338 | 1.743 | |
ONNO | NO dimer | 2 | A1 | 239 | 392 | 153 | 0.610 | |
ONNO | NO dimer | 3 | A1 | 135 | 247 | 113 | 0.544 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 187 | 70 | 0.626 |
ONNO | NO dimer | 6 | B2 | 429 | 640 | 211 | 0.670 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 476 | 260 | 0.453 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 237 | -233 | 1.981 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 511 | -188 | 1.367 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 218 | 118 | 0.460 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 419 | -133 | 1.316 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 189 | -88 | 1.463 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 169 | -101 | 1.599 | |
HSO3 | Hydroxysulfonyl radical | 2 | A | 1309 | 1040 | -269 | 1.258 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 739 | -557 | 1.753 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 624 | -474 | 1.759 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 546 | -214 | 1.391 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 341 | -198 | 1.581 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 788 | -414 | 1.525 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 531 | -479 | 1.904 |