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/LANL2DZ
Calculated values were scaled by 0.9631.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 213 | 68 | 0.681 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 162 | 49 | 0.696 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 175 | -65 | 1.369 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 74 | -63 | 1.840 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 92 | -34 | 1.366 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 410 | 151 | 0.632 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 521 | -136 | 1.261 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 70 | -23 | 1.326 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 323 | 123 | 0.620 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 773 | -233 | 1.302 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 303 | -79 | 1.261 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 243 | -65 | 1.269 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 265 | -68 | 1.258 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 345 | -151 | 1.438 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 217 | -77 | 1.357 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 241 | -85 | 1.354 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 275 | -121 | 1.440 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 180 | -82 | 1.458 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 335 | -130 | 1.388 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -197 | -281 | -0.427 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3805 | 755 | 0.801 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2877 | 1077 | 0.626 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1117 | 357 | 0.681 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 450 | -254 | 1.563 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 117 | -168 | 2.443 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 553 | -185 | 1.335 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 468 | 179 | 0.617 |
HNCO | Isocyanic acid | 4 | A' | 777 | 588 | -189 | 1.322 | |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 124 | -51 | 1.414 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 88 | -84 | 1.961 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 202 | -74 | 1.365 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 37 | -73 | 2.977 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 51 | -15 | 1.284 | |
C10H8 | naphthalene | 27 | B2g | 770 | 565 | -205 | 1.363 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 92 | -30 | 1.328 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 81 | -28 | 1.342 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 406 | -1036 | 3.549 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 812 | -339 | 1.418 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2911 | 1450 | 0.502 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3001 | 2037 | 0.321 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 102 | -86 | 1.848 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 80 | 53 | 0.338 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 136 | 77 | 0.435 | |
C5H12 | Pentane | 23 | A2 | 131 | 93 | -38 | 1.410 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 134 | -59 | 1.436 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 232 | -57 | 1.248 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 28 | -32 | 2.108 | |
C4H9N | Pyrrolidine | 19 | A' | 299 | 237 | -62 | 1.264 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 47 | -18 | 1.392 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 224 | -64 | 1.283 | |
CH3NHCH3 | Dimethylamine | 24 | torsion | A" | 257 | 203 | -54 | 1.266 |
CH3NHCH3 | Dimethylamine | 24 | torsion | A" | 257 | 203 | -54 | 1.266 |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 85 | -169 | 2.998 |
C6H12N2 | Triethylenediamine | 36 | E" | 322 | 146 | -176 | 2.213 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 146 | -47 | 1.323 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 5 | E' | 1141 | 913 | -228 | 1.250 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 450 | -268 | 1.594 | |
CH2NN | diazomethane | 6 | B1 | 406 | 83 | -323 | 4.880 | |
COFCl | Carbonic chloride fluoride | 2 | A' | 1095 | 878 | -217 | 1.248 | |
COFCl | Carbonic chloride fluoride | 3 | A' | 776 | 623 | -153 | 1.246 | |
CF2O | Carbonic difluoride | 5 | B2 | 1249 | 991 | -258 | 1.261 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 242 | -477 | 2.966 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | -142 | -347 | -1.449 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 758 | -195 | 1.258 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 184 | -59 | 1.323 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 103 | -137 | 2.329 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 921 | -470 | 1.511 | |
C5H12 | Propane, 2,2-dimethyl- | 4 | A2 | 198 | 148 | -50 | 1.341 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3457 | 857 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 252 | -76 | 1.300 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 754 | -230 | 1.304 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 624 | -191 | 1.306 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 586 | -159 | 1.272 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 63 | -99 | 2.581 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 790 | -228 | 1.289 | |
C3H6O | Oxetane | 8 | A1 | 908 | 727 | -181 | 1.248 | |
C3H6O | Oxetane | 18 | B1 | 90 | 40 | -50 | 2.230 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 933 | -295 | 1.317 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 111 | 50 | 0.549 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -343 | -567 | -0.653 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 188 | -60 | 1.321 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 665 | -2413 | 4.626 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 277 | 140 | 0.494 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 73 | -29 | 1.401 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 73 | -29 | 1.401 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 159 | -100 | 1.632 | |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 384 | -125 | 1.324 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 69 | -48 | 1.703 |
C6H6 | Benzvalene | 10 | A1 | 996 | 763 | -233 | 1.306 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 132 | -52 | 1.391 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 249 | -201 | 1.806 | |
C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 550 | -142 | 1.258 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 145 | -51 | 1.353 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 499 | 242 | 0.514 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 256 | -94 | 1.369 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.674 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 326 | -130 | 1.399 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 104 | -67 | 1.643 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 589 | -169 | 1.286 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 550 | -197 | 1.358 | |
FCO | Carbonyl fluoride | 1 | A' | 1862 | 2577 | 715 | 0.723 | |
FCO | Carbonyl fluoride | 2 | A' | 1026 | 789 | -237 | 1.301 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 491 | -159 | 1.325 | |
HCCl | Chloromethylene | 3 | A' | 812 | 651 | -161 | 1.248 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 812 | 440 | 0.458 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 114 | -56 | 1.490 |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 522 | -251 | 1.481 | |
SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 513 | -129 | 1.251 | |
SF6 | Sulfur Hexafluoride | 3 | T1u | 948 | 730 | -218 | 1.298 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 372 | -244 | 1.656 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 328 | -197 | 1.601 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 212 | -135 | 1.635 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 421 | 187 | 0.556 |
HCO | Formyl radical | 1 | A' | 2434 | 3401 | 966 | 0.716 | |
HCO | Formyl radical | 2 | A' | 1868 | 2299 | 430 | 0.813 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 846 | -290 | 1.343 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 121 | -143 | 2.186 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 85 | -273 | 4.191 |
HCCN | cyanomethylene | 2 | Σ | 1735 | 1310 | -425 | 1.325 | |
HCCN | cyanomethylene | 5 | Π | 129 | -423 | -551 | -0.305 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 1008 | -261 | 1.259 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 567 | -281 | 1.495 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 348 | -196 | 1.563 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 223 | -162 | 1.728 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 226 | -162 | 1.720 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 587 | -298 | 1.508 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 314 | -225 | 1.717 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1154 | -348 | 1.301 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 336 | -217 | 1.647 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 431 | -184 | 1.425 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 419 | -120 | 1.286 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 542 | -147 | 1.272 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 375 | -158 | 1.423 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 340 | -153 | 1.451 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 239 | -79 | 1.330 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 307 | -122 | 1.399 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 273 | 83 | 0.695 | |
NF2 | Difluoroamino radical | 3 | B2 | 942 | 1345 | 402 | 0.701 | |
CF | Fluoromethylidyne | 1 | Σ | 1286 | 1024 | -262 | 1.256 | |
CCl | carbon monochloride | 1 | Σ | 866 | 680 | -186 | 1.273 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 519 | -141 | 1.272 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 262 | -98 | 1.374 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -240 | -642 | -1.674 | |
HNC+ | hydrogen isocyanide cation | 3 | Π | 578 | 889 | 311 | 0.650 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 239 | -584 | 3.443 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 910 | -242 | 1.266 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 383 | -135 | 1.352 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 842 | -223 | 1.265 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 288 | -210 | 1.731 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 357 | -173 | 1.484 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 356 | -110 | 1.309 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 897 | -410 | 1.457 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 667 | -513 | 1.768 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 615 | -423 | 1.688 | |
HClO4 | perchloric acid | 5 | A' | 711 | 413 | -298 | 1.721 | |
HClO4 | perchloric acid | 6 | A' | 569 | 322 | -247 | 1.769 | |
HClO4 | perchloric acid | 7 | A' | 548 | 270 | -278 | 2.029 | |
HClO4 | perchloric acid | 8 | A' | 405 | 206 | -199 | 1.964 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 634 | -608 | 1.958 | |
HClO4 | perchloric acid | 10 | A" | 576 | 330 | -246 | 1.743 | |
HClO4 | perchloric acid | 11 | A" | 408 | 220 | -188 | 1.856 | |
HClO4 | perchloric acid | 12 | A" | 191 | 112 | -79 | 1.699 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 199 | -74 | 1.370 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2847 | 1056 | 0.629 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 614 | -202 | 1.328 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 423 | -152 | 1.359 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 388 | -145 | 1.373 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 131 | -43 | 1.332 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 370 | -150 | 1.405 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 639 | -311 | 1.487 |
H2SO4 | Sulfuric acid | 4 | A | 831 | 580 | -252 | 1.434 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 368 | -180 | 1.488 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 320 | -102 | 1.318 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 263 | -116 | 1.441 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 1145 | -307 | 1.268 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 627 | -255 | 1.406 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 350 | -208 | 1.593 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 330 | -176 | 1.532 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 193 | -94 | 1.487 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 193 | -94 | 1.487 |
SOCl2 | thionyl chloride | 2 | A' | 492 | 312 | -180 | 1.575 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 219 | -125 | 1.573 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 93 | -101 | 2.092 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 311 | -144 | 1.464 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 183 | -101 | 1.549 | |
PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 394 | -110 | 1.279 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 192 | -60 | 1.315 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 142 | -56 | 1.392 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 45 | -326 | 8.208 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1764 | -566 | 1.321 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 927 | -629 | 1.679 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 519 | -1354 | 3.606 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 435 | -119 | 1.275 | |
HNO2 | Nitrous acid | 2 | A' | 1700 | 1318 | -382 | 1.290 | |
HNO2 | Nitrous acid | 5 | A' | 596 | 476 | -120 | 1.251 | |
HN3 | hydrogen azide | 4 | A' | 1151 | 900 | -251 | 1.279 | |
HN3 | hydrogen azide | 6 | A" | 607 | 458 | -149 | 1.326 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3112 | 1262 | 0.594 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 511 | -339 | 1.665 | |
F2O | Difluorine monoxide | 2 | A1 | 461 | 361 | -100 | 1.278 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 546 | -262 | 1.481 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 342 | -188 | 1.550 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 199 | -179 | 1.902 | |
F2SO | Thionyl Fluoride | 5 | A" | 747 | 505 | -242 | 1.480 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 261 | -132 | 1.504 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 745 | -465 | 1.623 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 507 | -140 | 1.277 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 380 | -112 | 1.293 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 360 | -127 | 1.351 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 263 | -81 | 1.307 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 660 | -232 | 1.351 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 357 | -175 | 1.492 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 92 | -136 | 2.465 | |
SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 663 | -202 | 1.304 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 254 | -99 | 1.389 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 372 | -103 | 1.276 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 211 | -57 | 1.270 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 555 | -155 | 1.280 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 220 | -56 | 1.253 | |
SeF6 | Selenium hexafluoride | 1 | A1g | 707 | 545 | -162 | 1.297 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 322 | -115 | 1.355 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 304 | -101 | 1.330 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 195 | -69 | 1.351 | |
BrF3 | Bromine trifluoride | 1 | A1 | 675 | 530 | -145 | 1.274 | |
BrF3 | Bromine trifluoride | 2 | A1 | 552 | 433 | -119 | 1.275 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 173 | -69 | 1.401 | |
BrF3 | Bromine trifluoride | 4 | B1 | 242 | 188 | -54 | 1.290 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 272 | -78 | 1.286 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1146 | -340 | 1.296 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 611 | -285 | 1.467 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 520 | -303 | 1.582 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 370 | -192 | 1.521 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 341 | -210 | 1.616 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 311 | -207 | 1.666 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 247 | -162 | 1.653 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 238 | -152 | 1.641 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 50 | -216 | 5.341 | |
FNO | Nitrosyl fluoride | 3 | A' | 520 | 404 | -116 | 1.286 | |
FNO3 | Fluorine nitrate | 5 | A' | 633 | 422 | -211 | 1.501 | |
FNO3 | Fluorine nitrate | 6 | A' | 455 | 286 | -169 | 1.594 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 194 | -109 | 1.563 | |
FNO3 | Fluorine nitrate | 8 | A" | 709 | 521 | -188 | 1.362 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 97 | -55 | 1.569 |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 480 | -203 | 1.423 | |
BrF5 | bromine pentafluoride | 2 | A1 | 587 | 415 | -172 | 1.415 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 263 | -106 | 1.403 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 222 | -90 | 1.404 | |
BrF5 | bromine pentafluoride | 5 | B2 | 535 | 419 | -116 | 1.276 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 288 | -127 | 1.440 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 170 | -67 | 1.394 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 52 | -20 | 1.375 | |
PBr3 | Phosphorus tribromide | 1 | A1 | 380 | 290 | -90 | 1.309 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 121 | -41 | 1.342 | |
PBr3 | Phosphorus tribromide | 3 | E | 400 | 311 | -89 | 1.287 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 85 | -31 | 1.358 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 595 | -157 | 1.264 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 220 | -309 | 2.408 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 64 | -264 | 5.134 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 179 | -149 | 1.827 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 225 | -217 | 1.962 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 461 | -369 | 1.799 | |
Cl2O | Dichlorine monoxide | 1 | A1 | 639 | 484 | -155 | 1.320 | |
Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 230 | -66 | 1.290 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 410 | -167 | 1.408 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 213 | -195 | 1.913 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 108 | -110 | 2.025 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 151 | -131 | 1.867 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 384 | -202 | 1.525 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 208 | -180 | 1.865 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 210 | -152 | 1.727 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 5056 | 2145 | 0.576 | |
BrOCl | Bromine hypochlorite | 2 | A' | 560 | 440 | -119 | 1.271 | |
N2O | Nitrous oxide | 3 | Π | 589 | 453 | -136 | 1.299 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 382 | -164 | 1.431 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 357 | -109 | 1.305 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 140 | -62 | 1.440 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 65 | -30 | 1.466 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 171 | -73 | 1.427 | |
NCl3 | nitrogen trichloride | 1 | A1 | 538 | 425 | -113 | 1.265 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 279 | -70 | 1.250 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 202 | -55 | 1.272 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 332 | -149 | 1.447 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 187 | -79 | 1.422 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 438 | -152 | 1.346 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 239 | -94 | 1.395 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 134 | -53 | 1.392 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 281 | -113 | 1.401 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 223 | -76 | 1.340 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 437 | -155 | 1.354 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 197 | -76 | 1.389 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 60 | -40 | 1.653 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 190 | -92 | 1.482 | |
O3 | Ozone | 3 | B2 | 1042 | 3047 | 2005 | 0.342 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 557 | -233 | 1.419 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 239 | -179 | 1.752 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 659 | -164 | 1.249 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 715 | -231 | 1.323 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 308 | -139 | 1.452 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 558 | -552 | 1.988 | |
SiO | Silicon monoxide | 1 | Σ | 1230 | 980 | -249 | 1.254 | |
NO | Nitric oxide | 1 | Σ | 1876 | 4468 | 2592 | 0.420 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1560 | -784 | 1.503 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2622 | 1004 | 0.617 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1121 | -276 | 1.246 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 471 | -168 | 1.355 | |
NHF2 | difluoramine | 4 | A' | 500 | 399 | -101 | 1.253 | |
S8 | Octasulfur | 1 | A1 | 475 | 340 | -135 | 1.398 | |
S8 | Octasulfur | 2 | A1 | 218 | 148 | -70 | 1.474 | |
S8 | Octasulfur | 3 | B1 | 411 | 312 | -99 | 1.319 | |
S8 | Octasulfur | 4 | B2 | 243 | 178 | -65 | 1.364 | |
S8 | Octasulfur | 5 | E1 | 471 | 339 | -132 | 1.388 | |
S8 | Octasulfur | 6 | E1 | 191 | 134 | -57 | 1.423 | |
S8 | Octasulfur | 7 | E2 | 475 | 352 | -123 | 1.350 | |
S8 | Octasulfur | 8 | E2 | 152 | 111 | -41 | 1.374 | |
S8 | Octasulfur | 10 | E3 | 437 | 331 | -106 | 1.319 | |
S8 | Octasulfur | 11 | E3 | 248 | 176 | -72 | 1.409 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 184 | -81 | 1.437 | |
N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 504 | -153 | 1.304 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 120 | -145 | 2.214 | |
N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 355 | -125 | 1.351 | |
N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 315 | -110 | 1.349 | |
N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 440 | -187 | 1.425 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 80 | -125 | 2.573 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 330 | -84 | 1.253 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 167 | 104 | 0.377 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 395 | -130 | 1.329 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 145 | -63 | 1.439 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 408 | -127 | 1.311 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 341 | -213 | 1.624 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 378 | -147 | 1.388 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 256 | -132 | 1.515 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 193 | 84 | 0.564 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 576 | -179 | 1.311 | |
NaO2 | Sodium superoxide | 1 | A1 | 1094 | 806 | -288 | 1.358 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 602 | 269 | 0.553 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2072 | 1070 | 0.483 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2264 | 1231 | 0.456 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -383 | -579 | -0.513 | |
C3 | carbon trimer | 3 | Πu | 63 | 242 | 179 | 0.262 | |
C5H5- | cylopentadienyl anion | 4 | A2" | 710 | 558 | -152 | 1.273 | |
C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 423 | -202 | 1.478 | |
LiO2 | Lithium dioxide | 1 | A1 | 1094 | 816 | -278 | 1.340 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 1145 | 637 | 0.444 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 2239 | 1239 | 0.447 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 417 | 229 | 0.451 |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 2255 | 927 | 0.589 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 564 | 211 | 0.625 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 495 | -280 | 1.565 | |
P4 | Phosphorus tetramer | 1 | A1 | 601 | 403 | -198 | 1.491 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 235 | -126 | 1.537 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 295 | -172 | 1.581 | |
AsP | Arsenic monophosphide | 1 | Σ | 600 | 384 | -216 | 1.564 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 938 | -288 | 1.307 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -1211 | -1805 | -0.491 | |
S3 | Sulfur trimer | 1 | A1 | 581 | 437 | -144 | 1.330 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 202 | -79 | 1.393 | |
ClNO2 | Nitryl chloride | 3 | A1 | 364 | 287 | -77 | 1.269 | |
ClNO2 | Nitryl chloride | 6 | B2 | 408 | 327 | -81 | 1.247 | |
PI3 | Phosphorus triiodide | 1 | A1 | 303 | 233 | -70 | 1.302 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 89 | -22 | 1.250 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 61 | -18 | 1.291 | |
Fe(CO)5 | Iron pentacarbonyl | 14 | E' | 105 | 162 | 58 | 0.646 | |
H2S2 | Disulfane | 3 | A | 515 | 391 | -123 | 1.315 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 304 | -113 | 1.372 |
H2S2+ | hydrogen disulfide cation | 3 | Ag | 480 | 382 | -98 | 1.257 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 288 | -73 | 1.253 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 100 | -56 | 1.565 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 661 | -212 | 1.321 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 354 | -118 | 1.334 | |
F3PO | Phosphoryl fluoride | 4 | E | 991 | 768 | -223 | 1.291 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 331 | -151 | 1.457 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 236 | -100 | 1.426 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 377 | -238 | 1.633 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 191 | -110 | 1.578 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 125 | -58 | 1.461 |
FSSF | Difluorodisulfane | 6 | B | 320 | 227 | -93 | 1.409 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 380 | -136 | 1.358 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 292 | -263 | 1.900 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 192 | -99 | 1.518 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 293 | -231 | 1.790 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 135 | -83 | 1.612 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 118 | -98 | 1.824 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1090 | -289 | 1.265 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1068 | -455 | 1.426 | |
N2F2 | Dinitrogen difluoride, (E)- | 2 | Ag | 1018 | 805 | -213 | 1.265 | |
N2F2 | Dinitrogen difluoride, (E)- | 3 | Ag | 603 | 476 | -127 | 1.268 | |
N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 288 | -76 | 1.263 | |
N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 336 | -87 | 1.258 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1578 | -605 | 1.384 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2184 | 583 | 0.733 | |
SF5Cl | sulfur chloropentafluoride | 1 | A1 | 851 | 658 | -193 | 1.293 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 500 | -205 | 1.410 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 403 | -199 | 1.494 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 264 | -140 | 1.531 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 311 | -193 | 1.618 | |
SF5Cl | sulfur chloropentafluoride | 6 | B2 | 622 | 493 | -130 | 1.263 | |
SF5Cl | sulfur chloropentafluoride | 8 | E | 909 | 698 | -212 | 1.303 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 355 | -237 | 1.667 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 264 | -177 | 1.670 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 161 | -112 | 1.692 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 252 | -103 | 1.407 | |
HPO | Hydrogen phosphorus oxide | 2 | A' | 1188 | 908 | -281 | 1.309 | |
HPO | Hydrogen phosphorus oxide | 3 | A' | 986 | 781 | -205 | 1.262 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 592 | -462 | 1.780 | |
HSSSH | trisulfane | 3 | A | 480 | 363 | -117 | 1.321 | |
HSSSH | trisulfane | 8 | B | 480 | 373 | -107 | 1.285 | |
HSSSH | trisulfane | 3 | A' | 480 | 363 | -117 | 1.323 | |
HSSSH | trisulfane | 5 | A' | 240 | 153 | -87 | 1.574 | |
HSSSH | trisulfane | 8 | A" | 480 | 374 | -106 | 1.284 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 352 | -89 | 1.252 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 278 | -88 | 1.315 | |
PF2+ | Phosphorus difluoride cation | 1 | A1 | 1012 | 811 | -201 | 1.248 | |
PF2+ | Phosphorus difluoride cation | 3 | B2 | 1049 | 817 | -232 | 1.284 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 541 | -414 | 1.765 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 303 | -102 | 1.336 | |
SBr2 | Sulfur dibromide | 3 | B2 | 418 | 328 | -90 | 1.273 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1122 | -379 | 1.338 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 930 | -290 | 1.311 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 692 | -273 | 1.395 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 122 | -31 | 1.258 | |
ClONO2 | Chlorine nitrate | 4 | A' | 780 | 621 | -159 | 1.255 | |
ClONO2 | Chlorine nitrate | 5 | A' | 563 | 387 | -176 | 1.455 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 253 | -181 | 1.714 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 177 | -97 | 1.546 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 532 | -179 | 1.336 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 89 | -35 | 1.396 |
SiBr | Silicon monobromide | 1 | Σ | 421 | 335 | -86 | 1.258 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 569 | -240 | 1.422 | |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 1229 | 386 | 0.686 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2789 | 847 | 0.696 | |
PF+ | phosphorus monofluoride cation | 1 | Σ | 1043 | 833 | -210 | 1.252 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 3425 | 1982 | 0.421 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1075 | 662 | 0.385 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 433 | 232 | 0.465 | |
PN | Phosphorus mononitride | 1 | Σ | 1323 | 787 | -536 | 1.682 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 528 | -257 | 1.486 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 231 | -328 | 2.417 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 413 | -249 | 1.605 | |
FSN | Thiazyl fluoride | 2 | A' | 640 | 413 | -227 | 1.549 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 182 | -184 | 2.015 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 394 | -178 | 1.452 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 616 | 376 | 0.390 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 747 | -289 | 1.386 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 404 | -196 | 1.484 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1050 | -359 | 1.341 | |
BCl | boron monochloride | 1 | Σ | 829 | 652 | -178 | 1.273 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 781 | -196 | 1.250 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 292 | -88 | 1.301 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 537 | -312 | 1.581 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 917 | -346 | 1.377 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 221 | -271 | 2.227 | |
BrOBr | Bromine oxide | 1 | A1 | 533 | 398 | -135 | 1.338 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 417 | -238 | 1.572 | |
SeBr2 | Selenium dibromide | 1 | A1 | 291 | 233 | -58 | 1.251 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 80 | -25 | 1.305 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 457 | -263 | 1.576 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 503 | -410 | 1.816 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 395 | -237 | 1.599 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 87162 | 86372 | 0.009 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 632 | -266 | 1.420 | |
H2OH2O | water dimer | 7 | A' | 143 | 209 | 66 | 0.684 | |
H2OH2O | water dimer | 8 | A' | 103 | 197 | 94 | 0.523 | |
H2OH2O | water dimer | 10 | A" | 523 | 761 | 238 | 0.687 | |
H2OH2O | water dimer | 11 | A" | 108 | 184 | 76 | 0.588 | |
H2OH2O | water dimer | 12 | A" | 88 | 145 | 57 | 0.607 | |
F3- | trifluoride anion | 1 | Σg | 461 | 360 | -101 | 1.281 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 225 | -150 | 1.669 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 555 | -503 | 1.906 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3226 | 422 | 0.869 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 18 | -30 | 2.607 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 348 | -192 | 1.551 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 1337 | 675 | 0.495 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 381 | -183 | 1.481 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 558 | -170 | 1.306 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 601 | 286 | 0.524 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 254 | -235 | 1.929 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2986 | 778 | 0.739 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 796 | -367 | 1.462 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 599 | -309 | 1.516 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 1439 | -609 | 1.423 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 480 | -312 | 1.649 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1291 | -577 | 1.447 | |
ONNO | NO dimer | 2 | A1 | 239 | 383 | 144 | 0.624 | |
ONNO | NO dimer | 3 | A1 | 135 | 223 | 89 | 0.602 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 238 | 121 | 0.492 |
INO | Nitrosyl iodide | 2 | A' | 216 | 407 | 191 | 0.531 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 179 | -291 | 2.630 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 261 | -142 | 1.546 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 244 | -133 | 1.542 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 181 | 81 | 0.553 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 415 | -137 | 1.330 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 194 | -83 | 1.429 | |
ClONO | chlorine nitrite | 2 | A' | 858 | 687 | -171 | 1.249 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 285 | -121 | 1.427 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 170 | -100 | 1.584 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1047 | -440 | 1.420 | |
BrONO | Bromine nitrite | 2 | A' | 836 | 629 | -207 | 1.329 | |
BrONO | Bromine nitrite | 4 | A' | 391 | 273 | -118 | 1.434 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1373 | -367 | 1.268 | |
ONONO | Nitrosyl nitrite | 2 | A1 | 974 | 743 | -231 | 1.311 | |
ONONO | Nitrosyl nitrite | 3 | A1 | 395 | 307 | -88 | 1.287 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1336 | -361 | 1.270 | |
ONONO | Nitrosyl nitrite | 8 | B2 | 705 | 552 | -153 | 1.277 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 210 | -170 | 1.809 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 1629 | 427 | 0.738 |