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/SDD
Calculated values were scaled by 0.9653.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 213 | 68 | 0.679 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 162 | 49 | 0.696 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 176 | -64 | 1.366 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 75 | -62 | 1.825 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 93 | -33 | 1.361 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 410 | 151 | 0.632 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 522 | -135 | 1.258 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 71 | -22 | 1.314 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 324 | 124 | 0.618 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 768 | -238 | 1.310 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 300 | -82 | 1.275 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 238 | -70 | 1.295 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 261 | -72 | 1.278 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 553 | -150 | 1.272 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 352 | -144 | 1.411 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 210 | -84 | 1.397 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 237 | -89 | 1.374 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 275 | -121 | 1.438 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 182 | -80 | 1.436 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 337 | -128 | 1.379 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 308 | 94 | 0.695 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -199 | -283 | -0.423 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3817 | 767 | 0.799 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2884 | 1084 | 0.624 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1121 | 361 | 0.678 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 454 | -250 | 1.552 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 117 | -168 | 2.438 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 558 | -180 | 1.323 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 467 | 178 | 0.619 |
HNCO | Isocyanic acid | 4 | A' | 777 | 594 | -183 | 1.307 | |
CS2 | Carbon disulfide | 3 | Πu | 397 | 283 | -114 | 1.402 | |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 126 | -49 | 1.384 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 92 | -80 | 1.872 | |
CCl2O | Phosgene | 2 | A1 | 567 | 454 | -113 | 1.248 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 202 | -74 | 1.364 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 38 | -72 | 2.901 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 50 | -16 | 1.310 | |
C10H8 | naphthalene | 27 | B2g | 770 | 565 | -205 | 1.364 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | 118 | -34 | 1.289 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 89 | -33 | 1.376 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 81 | -27 | 1.338 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 106 | -27 | 1.257 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.543 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 814 | -337 | 1.415 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2917 | 1456 | 0.501 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3007 | 2043 | 0.321 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 102 | -86 | 1.846 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 82 | 55 | 0.330 |
CH2ClCHO | chloroacetaldehyde | 9 | A' | 695 | 558 | -137 | 1.246 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 135 | 76 | 0.437 | |
C5H12 | Pentane | 23 | A2 | 131 | 93 | -38 | 1.402 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 134 | -59 | 1.435 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 232 | -57 | 1.246 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 29 | -31 | 2.102 | |
C4H9N | Pyrrolidine | 19 | A' | 299 | 238 | -61 | 1.258 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 47 | -18 | 1.390 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 225 | -63 | 1.281 | |
CH3NHCH3 | Dimethylamine | 24 | torsion | A" | 257 | 204 | -53 | 1.261 |
CH3NHCH3 | Dimethylamine | 24 | torsion | A" | 257 | 204 | -53 | 1.261 |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 85 | -25 | 1.292 | |
C2Cl4 | Tetrachloroethylene | 7 | B2g | 512 | 394 | -118 | 1.300 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 87 | -167 | 2.926 |
C6H12N2 | Triethylenediamine | 36 | E" | 322 | 145 | -177 | 2.227 | |
C4H4Se | selenophene | 11 | A2 | 535 | 426 | -109 | 1.257 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 146 | -47 | 1.318 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 463 | -255 | 1.552 | |
CH2NN | diazomethane | 6 | B1 | 406 | 50 | -356 | 8.097 | |
COFCl | Carbonic chloride fluoride | 2 | A' | 1095 | 875 | -220 | 1.252 | |
COFCl | Carbonic chloride fluoride | 3 | A' | 776 | 621 | -155 | 1.251 | |
CF2O | Carbonic difluoride | 5 | B2 | 1249 | 992 | -257 | 1.259 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 242 | -477 | 2.972 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | -146 | -351 | -1.404 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 755 | -199 | 1.263 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 184 | -59 | 1.319 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 104 | -136 | 2.303 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 922 | -469 | 1.508 | |
C5H12 | Propane, 2,2-dimethyl- | 4 | A2 | 198 | 148 | -50 | 1.334 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3464 | 864 | 0.751 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 253 | -75 | 1.299 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 755 | -229 | 1.304 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 625 | -190 | 1.304 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 587 | -158 | 1.269 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 63 | -99 | 2.582 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 791 | -227 | 1.286 | |
C3H6O | Oxetane | 8 | A1 | 908 | 728 | -180 | 1.247 | |
C3H6O | Oxetane | 18 | B1 | 90 | 37 | -53 | 2.438 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 935 | -293 | 1.314 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 112 | 51 | 0.544 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -345 | -569 | -0.650 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 189 | -59 | 1.315 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 651 | -2428 | 4.730 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 278 | 141 | 0.494 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 73 | -29 | 1.398 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 73 | -29 | 1.398 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 160 | -99 | 1.619 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 181 | -46 | 1.255 | |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 399 | -110 | 1.275 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 69 | -48 | 1.689 |
C6H6 | Benzvalene | 10 | A1 | 996 | 763 | -233 | 1.305 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 133 | -51 | 1.386 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 239 | -211 | 1.882 | |
CH2CHSH | Ethenethiol | 13 | A" | 972 | 760 | -212 | 1.278 | |
C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 551 | -141 | 1.256 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 508 | -214 | 1.421 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 151 | -44 | 1.295 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 484 | 227 | 0.530 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 223 | -56 | 1.249 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 250 | -100 | 1.399 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 327 | -129 | 1.396 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 104 | -67 | 1.643 | |
CCl2 | dichloromethylene | 2 | A1 | 335 | 269 | -66 | 1.245 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 580 | -178 | 1.307 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 355 | -92 | 1.261 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 549 | -198 | 1.360 | |
FCO | Carbonyl fluoride | 1 | A' | 1862 | 2576 | 715 | 0.723 | |
FCO | Carbonyl fluoride | 2 | A' | 1026 | 790 | -236 | 1.299 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 491 | -159 | 1.323 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1773 | 403 | 0.773 | |
HCCl | Chloromethylene | 3 | A' | 812 | 640 | -171 | 1.267 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 816 | 445 | 0.455 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 115 | -55 | 1.482 |
CNN | Diazocarbene | 3 | Π | 396 | 318 | -78 | 1.245 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 510 | -263 | 1.516 | |
SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 492 | -150 | 1.304 | |
SF6 | Sulfur Hexafluoride | 3 | T1u | 948 | 702 | -245 | 1.349 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 375 | -240 | 1.641 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 324 | -201 | 1.622 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 210 | -137 | 1.652 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 421 | 187 | 0.556 |
HCO | Formyl radical | 1 | A' | 2434 | 3403 | 969 | 0.715 | |
HCO | Formyl radical | 2 | A' | 1868 | 2299 | 431 | 0.812 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 847 | -289 | 1.340 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 121 | -143 | 2.178 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 86 | -272 | 4.167 |
HCCN | cyanomethylene | 2 | Σ | 1735 | 1310 | -425 | 1.324 | |
HCCN | cyanomethylene | 5 | Π | 129 | -420 | -549 | -0.307 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 557 | -291 | 1.523 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 362 | -182 | 1.503 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 219 | -166 | 1.760 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 231 | -157 | 1.683 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 575 | -310 | 1.540 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 325 | -214 | 1.658 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1189 | -313 | 1.264 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 346 | -207 | 1.597 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 457 | -158 | 1.346 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 419 | -120 | 1.286 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 609 | -169 | 1.277 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 518 | -171 | 1.331 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 379 | -154 | 1.407 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 342 | -151 | 1.440 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 232 | -86 | 1.373 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 306 | -123 | 1.403 | |
NF2 | Difluoroamino radical | 3 | B2 | 942 | 1346 | 403 | 0.700 | |
CF | Fluoromethylidyne | 1 | Σ | 1286 | 1026 | -260 | 1.253 | |
CCl | carbon monochloride | 1 | Σ | 866 | 671 | -196 | 1.292 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 531 | -129 | 1.243 | |
SCSe | Carbon sulfide selenide | 3 | Π | 355 | 278 | -77 | 1.278 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 263 | -97 | 1.369 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -244 | -646 | -1.650 | |
HNC+ | hydrogen isocyanide cation | 3 | Π | 578 | 891 | 313 | 0.648 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 237 | -586 | 3.471 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 295 | -77 | 1.261 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 905 | -246 | 1.272 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 393 | -125 | 1.319 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 844 | -221 | 1.262 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 299 | -199 | 1.665 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 373 | -157 | 1.421 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 863 | -444 | 1.515 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 715 | -465 | 1.651 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 656 | -382 | 1.582 | |
HClO4 | perchloric acid | 5 | A' | 711 | 414 | -297 | 1.717 | |
HClO4 | perchloric acid | 6 | A' | 569 | 336 | -233 | 1.694 | |
HClO4 | perchloric acid | 7 | A' | 548 | 271 | -277 | 2.025 | |
HClO4 | perchloric acid | 8 | A' | 405 | 198 | -207 | 2.046 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 667 | -575 | 1.861 | |
HClO4 | perchloric acid | 10 | A" | 576 | 346 | -230 | 1.666 | |
HClO4 | perchloric acid | 11 | A" | 408 | 212 | -196 | 1.921 | |
HClO4 | perchloric acid | 12 | A" | 191 | 131 | -60 | 1.462 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 812 | -249 | 1.306 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 350 | -365 | 2.040 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 140 | -409 | 3.910 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 778 | -537 | 1.690 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 334 | -255 | 1.762 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 157 | -248 | 2.577 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 181 | -92 | 1.508 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2861 | 1070 | 0.626 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 625 | -191 | 1.305 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 432 | -143 | 1.330 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 397 | -136 | 1.343 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 135 | -39 | 1.286 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 377 | -143 | 1.379 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 646 | -304 | 1.470 |
H2SO4 | Sulfuric acid | 4 | A | 831 | 552 | -280 | 1.506 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 376 | -172 | 1.459 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 331 | -91 | 1.274 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 257 | -121 | 1.471 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 1154 | -299 | 1.259 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 592 | -290 | 1.489 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 355 | -203 | 1.572 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 338 | -168 | 1.498 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 188 | -99 | 1.529 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 188 | -99 | 1.529 |
SOCl2 | thionyl chloride | 2 | A' | 492 | 318 | -174 | 1.546 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 223 | -121 | 1.542 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 90 | -104 | 2.146 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 318 | -137 | 1.433 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 190 | -94 | 1.494 | |
PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 388 | -116 | 1.301 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 185 | -67 | 1.363 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 135 | -63 | 1.468 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 45 | -326 | 8.271 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1768 | -562 | 1.318 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 929 | -627 | 1.675 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 523 | -1350 | 3.584 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 439 | -116 | 1.263 | |
HNO2 | Nitrous acid | 2 | A' | 1700 | 1322 | -377 | 1.285 | |
HNO2 | Nitrous acid | 5 | A' | 596 | 476 | -120 | 1.251 | |
HN3 | hydrogen azide | 4 | A' | 1151 | 903 | -248 | 1.275 | |
HN3 | hydrogen azide | 6 | A" | 607 | 458 | -149 | 1.326 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3116 | 1266 | 0.594 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 511 | -339 | 1.663 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 132 | -33 | 1.255 | |
F2O | Difluorine monoxide | 2 | A1 | 461 | 361 | -100 | 1.276 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 533 | -276 | 1.518 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 346 | -185 | 1.535 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 192 | -186 | 1.968 | |
F2SO | Thionyl Fluoride | 5 | A" | 747 | 488 | -259 | 1.532 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 263 | -129 | 1.492 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 747 | -463 | 1.619 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 508 | -139 | 1.275 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 381 | -111 | 1.291 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 366 | -121 | 1.331 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 266 | -78 | 1.291 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 652 | -239 | 1.367 | |
SF4 | Sulfur tetrafluoride | 2 | A1 | 558 | 446 | -112 | 1.250 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 355 | -177 | 1.498 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 92 | -136 | 2.481 | |
SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 655 | -210 | 1.321 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 250 | -103 | 1.413 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 367 | -108 | 1.293 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 211 | -57 | 1.268 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 553 | -157 | 1.283 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 250 | -68 | 1.273 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 211 | -65 | 1.306 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 149 | -40 | 1.267 | |
SeF6 | Selenium hexafluoride | 1 | A1g | 707 | 533 | -174 | 1.327 | |
SeF6 | Selenium hexafluoride | 3 | T1u | 780 | 622 | -158 | 1.253 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 317 | -120 | 1.377 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 297 | -108 | 1.366 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 192 | -72 | 1.373 | |
AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 587 | -147 | 1.250 | |
MgCl2 | Magnesium dichloride | 3 | Πu | 110 | 86 | -24 | 1.273 | |
BrF3 | Bromine trifluoride | 1 | A1 | 675 | 540 | -135 | 1.249 | |
BrF3 | Bromine trifluoride | 2 | A1 | 552 | 436 | -116 | 1.266 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 160 | -82 | 1.513 | |
BrF3 | Bromine trifluoride | 4 | B1 | 242 | 195 | -47 | 1.243 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 263 | -87 | 1.329 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1177 | -309 | 1.262 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 591 | -305 | 1.517 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 499 | -324 | 1.650 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 381 | -181 | 1.475 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 352 | -199 | 1.566 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 320 | -198 | 1.618 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 252 | -157 | 1.626 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 231 | -159 | 1.686 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 46 | -220 | 5.754 | |
FNO | Nitrosyl fluoride | 3 | A' | 520 | 406 | -114 | 1.282 | |
FNO3 | Fluorine nitrate | 5 | A' | 633 | 423 | -210 | 1.497 | |
FNO3 | Fluorine nitrate | 6 | A' | 455 | 287 | -168 | 1.587 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 194 | -109 | 1.559 | |
FNO3 | Fluorine nitrate | 8 | A" | 709 | 522 | -187 | 1.359 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 97 | -55 | 1.564 |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 488 | -195 | 1.400 | |
BrF5 | bromine pentafluoride | 2 | A1 | 587 | 408 | -179 | 1.437 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 249 | -120 | 1.481 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 218 | -94 | 1.434 | |
BrF5 | bromine pentafluoride | 5 | B2 | 535 | 410 | -125 | 1.306 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 279 | -136 | 1.486 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 171 | -66 | 1.385 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 39 | -33 | 1.847 | |
PBr3 | Phosphorus tribromide | 1 | A1 | 380 | 293 | -87 | 1.297 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 123 | -39 | 1.319 | |
PBr3 | Phosphorus tribromide | 3 | E | 400 | 308 | -92 | 1.299 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 88 | -28 | 1.323 | |
SiBr4 | Silicon tetrabromide | 1 | A1 | 249 | 199 | -50 | 1.252 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 586 | -166 | 1.283 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 263 | -266 | 2.013 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 83 | -245 | 3.944 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 190 | -138 | 1.730 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 225 | -217 | 1.965 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 448 | -382 | 1.852 | |
Cl2O | Dichlorine monoxide | 1 | A1 | 639 | 480 | -159 | 1.330 | |
Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 230 | -66 | 1.289 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 421 | -156 | 1.372 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 220 | -188 | 1.858 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 104 | -114 | 2.094 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 153 | -129 | 1.842 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 389 | -197 | 1.506 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 216 | -172 | 1.799 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 211 | -151 | 1.716 | |
BrOCl | Bromine hypochlorite | 2 | A' | 560 | 446 | -113 | 1.253 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 1033 | -252 | 1.244 | |
N2O | Nitrous oxide | 3 | Π | 589 | 453 | -136 | 1.300 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 390 | -156 | 1.400 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 362 | -104 | 1.289 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 138 | -64 | 1.468 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 63 | -32 | 1.504 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 167 | -77 | 1.460 | |
NCl3 | nitrogen trichloride | 1 | A1 | 538 | 426 | -112 | 1.262 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 278 | -71 | 1.254 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 202 | -55 | 1.275 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 327 | -154 | 1.469 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 184 | -82 | 1.445 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 426 | -164 | 1.386 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 242 | -91 | 1.376 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 128 | -59 | 1.458 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 339 | -85 | 1.252 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 278 | -116 | 1.419 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 218 | -81 | 1.370 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 430 | -162 | 1.377 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 192 | -81 | 1.425 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 64 | -36 | 1.566 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 185 | -97 | 1.527 | |
O3 | Ozone | 3 | B2 | 1042 | 3057 | 2015 | 0.341 | |
GeCl4 | Germanium Tetrachloride | 2 | E | 134 | 107 | -27 | 1.253 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 555 | -235 | 1.424 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 243 | -175 | 1.717 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 657 | -166 | 1.252 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 709 | -236 | 1.333 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 314 | -134 | 1.425 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 533 | -577 | 2.084 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 126 | -34 | 1.266 | |
SiO | Silicon monoxide | 1 | Σ | 1230 | 989 | -241 | 1.244 | |
NO | Nitric oxide | 1 | Σ | 1876 | 4482 | 2606 | 0.419 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1564 | -780 | 1.499 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2615 | 997 | 0.619 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1123 | -273 | 1.243 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 472 | -167 | 1.354 | |
NHF2 | difluoramine | 4 | A' | 500 | 400 | -100 | 1.251 | |
S8 | Octasulfur | 1 | A1 | 475 | 351 | -124 | 1.355 | |
S8 | Octasulfur | 2 | A1 | 218 | 148 | -70 | 1.472 | |
S8 | Octasulfur | 4 | B2 | 243 | 176 | -67 | 1.382 | |
S8 | Octasulfur | 5 | E1 | 471 | 352 | -119 | 1.339 | |
S8 | Octasulfur | 6 | E1 | 191 | 134 | -57 | 1.424 | |
S8 | Octasulfur | 7 | E2 | 475 | 367 | -108 | 1.293 | |
S8 | Octasulfur | 8 | E2 | 152 | 110 | -42 | 1.379 | |
S8 | Octasulfur | 11 | E3 | 248 | 174 | -74 | 1.422 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 185 | -80 | 1.430 | |
N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 505 | -152 | 1.302 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 120 | -145 | 2.213 | |
N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 356 | -124 | 1.348 | |
N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 316 | -109 | 1.347 | |
N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 442 | -185 | 1.419 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 79 | -126 | 2.596 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 331 | -83 | 1.250 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 168 | 105 | 0.376 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 399 | -126 | 1.315 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 141 | -67 | 1.480 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 414 | -121 | 1.294 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 320 | -234 | 1.732 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 369 | -156 | 1.423 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 249 | -139 | 1.558 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 195 | 86 | 0.560 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 541 | -214 | 1.397 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 738 | -466 | 1.632 | |
NaO2 | Sodium superoxide | 1 | A1 | 1094 | 813 | -281 | 1.346 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 574 | 241 | 0.580 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2200 | 1199 | 0.455 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -273 | -470 | -0.718 | |
C3 | carbon trimer | 3 | Πu | 63 | 244 | 181 | 0.259 | |
C5H5- | cylopentadienyl anion | 4 | A2" | 710 | 559 | -151 | 1.271 | |
C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 422 | -203 | 1.483 | |
LiO2 | Lithium dioxide | 1 | A1 | 1094 | 818 | -276 | 1.337 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 1110 | 601 | 0.458 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 421 | 233 | 0.447 |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 2373 | 1045 | 0.559 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 492 | -284 | 1.577 | |
P4 | Phosphorus tetramer | 1 | A1 | 601 | 426 | -175 | 1.411 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 244 | -116 | 1.476 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 312 | -154 | 1.495 | |
AsP | Arsenic monophosphide | 1 | Σ | 600 | 398 | -202 | 1.507 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 968 | -259 | 1.267 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -1247 | -1841 | -0.477 | |
S3 | Sulfur trimer | 1 | A1 | 581 | 439 | -142 | 1.324 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 201 | -80 | 1.395 | |
Si2 | Silicon diatomic | 1 | Σg | 507 | 372 | -135 | 1.363 | |
ClNO2 | Nitryl chloride | 3 | A1 | 364 | 291 | -73 | 1.251 | |
PI3 | Phosphorus triiodide | 1 | A1 | 303 | 236 | -67 | 1.286 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 88 | -23 | 1.260 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 61 | -18 | 1.294 | |
Fe(CO)5 | Iron pentacarbonyl | 11 | E' | 645 | 955 | 310 | 0.675 | |
Fe(CO)5 | Iron pentacarbonyl | 14 | E' | 105 | 162 | 57 | 0.648 | |
H2S2 | Disulfane | 3 | A | 515 | 403 | -112 | 1.278 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 303 | -115 | 1.380 |
SeF4 | Selenium tetrafluoride | 1 | A1 | 747 | 600 | -147 | 1.245 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 282 | -79 | 1.279 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 101 | -55 | 1.548 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 324 | -85 | 1.263 | |
SiH3Br | bromosilane | 3 | A1 | 430 | 342 | -88 | 1.259 | |
SiI4 | silicon tetraiodide | 1 | A1 | 168 | 134 | -34 | 1.250 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 675 | -198 | 1.294 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 362 | -110 | 1.302 | |
F3PO | Phosphoryl fluoride | 4 | E | 991 | 789 | -202 | 1.256 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 339 | -143 | 1.422 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 242 | -94 | 1.391 | |
SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 418 | -103 | 1.247 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 155 | -45 | 1.292 | |
HSiBr | monobromosilylene | 3 | A' | 413 | 311 | -102 | 1.328 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 372 | -243 | 1.654 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 187 | -114 | 1.613 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 124 | -59 | 1.470 |
FSSF | Difluorodisulfane | 6 | B | 320 | 221 | -99 | 1.448 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 145 | -71 | 1.492 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1091 | -288 | 1.264 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1071 | -452 | 1.422 | |
N2F2 | Dinitrogen difluoride, (E)- | 2 | Ag | 1018 | 806 | -212 | 1.264 | |
N2F2 | Dinitrogen difluoride, (E)- | 3 | Ag | 603 | 477 | -126 | 1.265 | |
N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 289 | -75 | 1.261 | |
N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 337 | -86 | 1.255 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1558 | -625 | 1.401 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2156 | 555 | 0.742 | |
SF5Cl | sulfur chloropentafluoride | 1 | A1 | 851 | 633 | -219 | 1.345 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 486 | -219 | 1.451 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 401 | -202 | 1.504 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 266 | -137 | 1.515 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 309 | -195 | 1.633 | |
SF5Cl | sulfur chloropentafluoride | 6 | B2 | 622 | 474 | -148 | 1.313 | |
SF5Cl | sulfur chloropentafluoride | 8 | E | 909 | 673 | -236 | 1.350 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 353 | -240 | 1.680 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 261 | -180 | 1.687 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 159 | -114 | 1.717 | |
SF2 | sulfur difluoride | 1 | A1 | 839 | 671 | -167 | 1.249 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 254 | -101 | 1.399 | |
HPO | Hydrogen phosphorus oxide | 2 | A' | 1188 | 919 | -269 | 1.293 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 567 | -487 | 1.858 | |
HSSSH | trisulfane | 3 | A | 480 | 375 | -105 | 1.280 | |
HSSSH | trisulfane | 3 | A' | 480 | 374 | -106 | 1.283 | |
HSSSH | trisulfane | 5 | A' | 240 | 150 | -90 | 1.597 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 282 | -84 | 1.297 | |
PF2+ | Phosphorus difluoride cation | 3 | B2 | 1049 | 831 | -218 | 1.263 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 415 | -108 | 1.260 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 418 | -113 | 1.270 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 537 | -417 | 1.776 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 311 | -94 | 1.301 | |
SBr2 | Sulfur dibromide | 3 | B2 | 418 | 335 | -83 | 1.248 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1124 | -377 | 1.335 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 5345 | 4125 | 0.228 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 714 | -251 | 1.351 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 121 | -32 | 1.269 | |
ClONO2 | Chlorine nitrate | 4 | A' | 780 | 621 | -159 | 1.257 | |
ClONO2 | Chlorine nitrate | 5 | A' | 563 | 391 | -173 | 1.442 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 252 | -182 | 1.722 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 180 | -93 | 1.514 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 536 | -176 | 1.328 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 90 | -34 | 1.382 |
SiBr | Silicon monobromide | 1 | Σ | 421 | 314 | -107 | 1.343 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 420 | -112 | 1.266 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 567 | -242 | 1.427 | |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 1220 | 377 | 0.691 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2769 | 827 | 0.701 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 3302 | 1859 | 0.437 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1081 | 668 | 0.383 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 433 | 232 | 0.465 | |
PN | Phosphorus mononitride | 1 | Σ | 1323 | 843 | -480 | 1.570 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 529 | -256 | 1.483 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 232 | -327 | 2.406 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 413 | -249 | 1.603 | |
FSN | Thiazyl fluoride | 2 | A' | 640 | 404 | -236 | 1.583 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 187 | -179 | 1.954 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 385 | -187 | 1.486 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 191 | 59 | 0.689 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 617 | 377 | 0.389 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 750 | -286 | 1.381 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 405 | -195 | 1.480 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1052 | -357 | 1.339 | |
BCl | boron monochloride | 1 | Σ | 829 | 637 | -192 | 1.302 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 768 | -208 | 1.271 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 294 | -86 | 1.292 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 546 | -303 | 1.555 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 955 | -308 | 1.323 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 223 | -269 | 2.207 | |
BrOBr | Bromine oxide | 1 | A1 | 533 | 414 | -119 | 1.288 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 471 | -184 | 1.391 | |
AlBr | Aluminum monobromide | 1 | Σ | 375 | 281 | -95 | 1.337 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 84 | -21 | 1.249 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 452 | -268 | 1.594 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 483 | -430 | 1.889 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 377 | -255 | 1.678 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 15092 | 14302 | 0.052 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 617 | -281 | 1.456 | |
F3- | trifluoride anion | 1 | Σg | 461 | 361 | -100 | 1.276 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 227 | -148 | 1.651 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 592 | -466 | 1.788 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3230 | 426 | 0.868 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 18 | -30 | 2.657 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 218 | -66 | 1.301 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 344 | -196 | 1.569 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 1270 | 608 | 0.521 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 384 | -180 | 1.470 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 556 | -172 | 1.310 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 622 | 190 | 0.695 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 631 | 316 | 0.499 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 247 | -242 | 1.977 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2992 | 784 | 0.738 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 764 | -399 | 1.522 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 602 | -306 | 1.508 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 1441 | -607 | 1.421 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 487 | -305 | 1.626 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1295 | -573 | 1.442 | |
ONNO | NO dimer | 2 | A1 | 239 | 385 | 145 | 0.622 | |
ONNO | NO dimer | 3 | A1 | 135 | 223 | 89 | 0.603 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 238 | 121 | 0.492 |
INO | Nitrosyl iodide | 2 | A' | 216 | 406 | 190 | 0.532 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 178 | -292 | 2.641 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 266 | -137 | 1.513 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 248 | -129 | 1.518 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 200 | 100 | 0.499 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 417 | -135 | 1.324 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 191 | -86 | 1.450 | |
ClONO | chlorine nitrite | 2 | A' | 858 | 683 | -175 | 1.256 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 280 | -126 | 1.451 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 173 | -97 | 1.561 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 2890 | 1403 | 0.515 | |
BrONO | Bromine nitrite | 2 | A' | 836 | 635 | -201 | 1.316 | |
BrONO | Bromine nitrite | 4 | A' | 391 | 273 | -118 | 1.434 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1378 | -362 | 1.263 | |
ONONO | Nitrosyl nitrite | 2 | A1 | 974 | 744 | -229 | 1.308 | |
ONONO | Nitrosyl nitrite | 3 | A1 | 395 | 308 | -87 | 1.283 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1341 | -356 | 1.266 | |
ONONO | Nitrosyl nitrite | 8 | B2 | 705 | 553 | -152 | 1.275 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 212 | -168 | 1.791 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4116 | 422 | 0.897 |