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/CEP-121G
Calculated values were scaled by 0.9745.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 169 | 56 | 0.669 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 179 | -61 | 1.342 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 90 | -47 | 1.517 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 97 | -29 | 1.295 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 413 | 154 | 0.627 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 532 | -125 | 1.235 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 321 | 121 | 0.623 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 714 | -292 | 1.409 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 278 | -104 | 1.373 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 226 | -82 | 1.360 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 228 | -105 | 1.460 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 723 | -290 | 1.402 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 536 | -167 | 1.312 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 303 | -193 | 1.638 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 197 | -97 | 1.491 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 201 | -125 | 1.622 | |
C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1016 | -253 | 1.249 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 250 | -146 | 1.586 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 151 | -111 | 1.734 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 618 | -153 | 1.247 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 290 | -175 | 1.604 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -411 | -495 | -0.205 |
CH3NH2 | methyl amine | 9 | A' | 780 | 596 | -184 | 1.309 | |
CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 621 | -152 | 1.244 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 453 | -251 | 1.556 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.501 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 724 | -172 | 1.237 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 529 | -209 | 1.394 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 497 | 209 | 0.581 |
HNCO | Isocyanic acid | 4 | A' | 777 | 547 | -229 | 1.419 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 75 | -97 | 2.284 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 219 | -57 | 1.258 | |
SiCl3CH3 | methyltrichlorosilane | 4 | A1 | 458 | 365 | -93 | 1.255 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 53 | -15 | 1.282 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 203 | -73 | 1.359 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 94 | -42 | 1.452 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 47 | -63 | 2.358 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 51 | -15 | 1.290 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.259 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 70 | -21 | 1.296 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 103 | -30 | 1.293 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.545 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 813 | -338 | 1.416 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2985 | 2021 | 0.323 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 99 | -26 | 1.257 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 101 | -87 | 1.858 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 70 | 43 | 0.386 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 141 | 82 | 0.419 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 95 | -35 | 1.375 |
C5H12 | Pentane | 23 | A2 | 131 | 102 | -29 | 1.289 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 154 | -39 | 1.251 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 24 | -36 | 2.526 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 220 | -68 | 1.308 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 89 | -21 | 1.232 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 124 | -130 | 2.042 |
KCN | Potassium cyanide | 3 | A' | 139 | 91 | -48 | 1.527 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 140 | -59 | 1.426 |
C2H4O3 | trioxolane124 | 21 | B | 193 | 138 | -55 | 1.400 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 503 | -215 | 1.428 | |
N2H4 | Hydrazine | 6 | A | 780 | 591 | -189 | 1.321 | |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 547 | 171 | 0.688 |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 547 | 171 | 0.688 |
N2H4 | Hydrazine | 12 | B | 966 | 685 | -281 | 1.411 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 58 | -17 | 1.299 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | 64 | -18 | 1.282 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | 164 | -41 | 1.249 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 193 | -50 | 1.259 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 36 | -12 | 1.343 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 90 | -150 | 2.673 |
C4H2 | Diacetylene | 6 | Πg | 627 | 1519 | 892 | 0.413 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 725 | 243 | 0.665 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 975 | 345 | 0.646 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 942 | -449 | 1.477 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 293 | 90 | 0.694 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3468 | 868 | 0.750 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 252 | -76 | 1.301 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 766 | -218 | 1.285 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 631 | -184 | 1.291 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 64 | -98 | 2.549 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 955 | -273 | 1.285 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 174 | 113 | 0.350 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 338 | 114 | 0.663 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 191 | -57 | 1.301 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 675 | -2404 | 4.560 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.475 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 178 | -81 | 1.452 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 178 | -49 | 1.274 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 145 | -41 | 1.287 |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 192 | -48 | 1.253 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 77 | -40 | 1.522 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 215 | -59 | 1.273 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 748 | -248 | 1.331 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 149 | -35 | 1.235 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 186 | -264 | 2.420 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 223 | -59 | 1.262 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 249 | -88 | 1.352 | |
CH3SiH3 | methyl silane | 6 | torsion | A2 | 187 | 145 | -42 | 1.288 |
C4H6O | Cyclobutanone | 12 | A2 | 1163 | 935 | -228 | 1.244 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 658 | -251 | 1.382 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | 48 | -15 | 1.320 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 554 | -168 | 1.304 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 478 | 221 | 0.537 | |
SiF2 | Silicon difluoride | 2 | A1 | 345 | 273 | -72 | 1.266 | |
SiF2 | Silicon difluoride | 3 | B2 | 870 | 700 | -170 | 1.243 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 192 | -87 | 1.452 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 212 | -138 | 1.651 | |
GeH3CH3 | methyl germane | 6 | A2 | 157 | 126 | -31 | 1.246 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 208 | 64 | 0.691 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 354 | -102 | 1.289 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 106 | -25 | 1.235 |
CCl2 | dichloromethylene | 2 | A1 | 335 | 269 | -66 | 1.245 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 549 | -198 | 1.361 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 495 | -155 | 1.314 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 108 | -62 | 1.581 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 125 | -49 | 1.389 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 539 | -235 | 1.435 | |
SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 515 | -127 | 1.246 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 367 | -249 | 1.678 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 306 | -219 | 1.715 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 209 | -138 | 1.661 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 345 | 111 | 0.678 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 225 | -110 | 1.488 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 865 | -271 | 1.314 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 158 | -106 | 1.674 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 107 | -251 | 3.346 |
HCCN | cyanomethylene | 5 | Π | 129 | -29 | -158 | -4.472 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 827 | -442 | 1.534 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 601 | -247 | 1.412 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 314 | -230 | 1.732 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 208 | -177 | 1.853 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 206 | -182 | 1.884 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 636 | -249 | 1.390 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 291 | -248 | 1.854 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 921 | -581 | 1.631 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 310 | -243 | 1.784 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 427 | -188 | 1.441 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 36 | -433 | 13.058 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 427 | -112 | 1.263 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 595 | -183 | 1.309 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 521 | -168 | 1.321 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 321 | -212 | 1.662 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 292 | -201 | 1.686 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 208 | -110 | 1.531 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 275 | -154 | 1.562 | |
SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 150 | -38 | 1.256 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 292 | -68 | 1.235 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 157 | -245 | 2.567 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 1034 | -248 | 1.240 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 231 | -592 | 3.556 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 286 | -87 | 1.304 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 854 | -297 | 1.348 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 368 | -150 | 1.408 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 931 | -430 | 1.462 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 713 | -352 | 1.494 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 259 | -239 | 1.920 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 896 | -495 | 1.552 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 312 | -218 | 1.701 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 166 | -167 | 2.007 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 1020 | -287 | 1.282 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 686 | -494 | 1.720 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 600 | -438 | 1.730 | |
HClO4 | perchloric acid | 5 | A' | 711 | 457 | -254 | 1.556 | |
HClO4 | perchloric acid | 6 | A' | 569 | 276 | -293 | 2.065 | |
HClO4 | perchloric acid | 7 | A' | 548 | 264 | -284 | 2.073 | |
HClO4 | perchloric acid | 8 | A' | 405 | 192 | -213 | 2.113 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 682 | -560 | 1.821 | |
HClO4 | perchloric acid | 10 | A" | 576 | 275 | -301 | 2.097 | |
HClO4 | perchloric acid | 11 | A" | 408 | 200 | -208 | 2.035 | |
HClO4 | perchloric acid | 12 | A" | 191 | 72 | -119 | 2.670 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 622 | -439 | 1.707 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 482 | -233 | 1.484 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 263 | -286 | 2.087 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 702 | -613 | 1.872 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 278 | -311 | 2.115 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 182 | -223 | 2.227 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 221 | -52 | 1.234 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 437 | -1354 | 4.097 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 592 | -224 | 1.379 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 408 | -167 | 1.409 | |
PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 811 | -213 | 1.263 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 374 | -159 | 1.427 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 114 | -60 | 1.528 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 355 | -165 | 1.464 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 563 | -387 | 1.689 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 789 | -347 | 1.440 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 574 | -258 | 1.449 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 326 | -222 | 1.679 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 302 | -119 | 1.395 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 222 | -156 | 1.703 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 170 | -54 | 1.317 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 1135 | -318 | 1.280 | |
H2SO4 | Sulfuric acid | 11 | B | 1157 | 866 | -291 | 1.337 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 627 | -255 | 1.406 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 312 | -246 | 1.791 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 298 | -208 | 1.699 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 216 | -71 | 1.330 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 216 | -71 | 1.330 |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 920 | -331 | 1.360 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 372 | -120 | 1.323 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 244 | -100 | 1.411 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 121 | -73 | 1.610 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 364 | -91 | 1.250 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 207 | -77 | 1.371 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 189 | -63 | 1.333 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 135 | -63 | 1.461 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 26 | -345 | 14.219 |
KBr | Potassium Bromide | 1 | Σ | 211 | 172 | -40 | 1.232 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 118 | -47 | 1.401 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 965 | -370 | 1.383 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 632 | -176 | 1.279 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 339 | -192 | 1.565 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 210 | -168 | 1.800 | |
F2SO | Thionyl Fluoride | 5 | A" | 747 | 598 | -149 | 1.249 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 254 | -138 | 1.544 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 941 | -269 | 1.285 | |
PF3 | Phosphorus trifluoride | 1 | A1 | 892 | 711 | -181 | 1.254 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 334 | -153 | 1.456 | |
PF3 | Phosphorus trifluoride | 3 | E | 860 | 697 | -163 | 1.234 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 244 | -100 | 1.408 | |
SbF3 | Antimony Trifluoride | 4 | E | 215 | 174 | -41 | 1.238 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 675 | -217 | 1.321 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 335 | -197 | 1.589 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 94 | -134 | 2.417 | |
SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 318 | -94 | 1.297 | |
SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 681 | -183 | 1.269 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 242 | -111 | 1.461 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 349 | -126 | 1.360 | |
SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 624 | -176 | 1.281 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 196 | -72 | 1.365 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 301 | -88 | 1.293 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 553 | -157 | 1.285 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 240 | -78 | 1.323 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 202 | -74 | 1.369 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 142 | -47 | 1.331 | |
SeF6 | Selenium hexafluoride | 1 | A1g | 707 | 532 | -175 | 1.328 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 306 | -131 | 1.428 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 280 | -125 | 1.449 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 189 | -75 | 1.399 | |
AsF3 | Arsenic trifluoride | 2 | A1 | 337 | 264 | -73 | 1.275 | |
AsF3 | Arsenic trifluoride | 4 | E | 262 | 206 | -56 | 1.270 | |
AsF3 | Arsenic trifluoride | 4 | E | 262 | 206 | -56 | 1.270 | |
AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 572 | -162 | 1.284 | |
AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 324 | -76 | 1.236 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 292 | -80 | 1.273 | |
AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 304 | -82 | 1.270 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 162 | -80 | 1.492 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 255 | -95 | 1.375 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1124 | -362 | 1.322 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 897 | -346 | 1.386 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 808 | -342 | 1.424 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 625 | -271 | 1.433 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 583 | -240 | 1.412 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 319 | -243 | 1.763 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 306 | -245 | 1.803 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 298 | -220 | 1.737 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 267 | -142 | 1.532 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 220 | -170 | 1.770 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 153 | -113 | 1.736 | |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 531 | -152 | 1.286 | |
BrF5 | bromine pentafluoride | 2 | A1 | 587 | 472 | -115 | 1.244 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 247 | -122 | 1.493 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 220 | -92 | 1.416 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 272 | -143 | 1.524 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 166 | -71 | 1.426 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 49 | -23 | 1.456 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 126 | -36 | 1.281 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 88 | -28 | 1.317 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 609 | -143 | 1.235 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 179 | -149 | 1.829 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 225 | -103 | 1.459 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 277 | -165 | 1.597 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 793 | -412 | 1.519 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 384 | -193 | 1.502 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 252 | -156 | 1.617 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 122 | -96 | 1.787 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 166 | -116 | 1.700 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 403 | -183 | 1.453 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 232 | -156 | 1.670 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 900 | -534 | 1.593 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 219 | -143 | 1.652 | |
CaBr | Calcium monobromide | 1 | Σ | 284 | 220 | -64 | 1.289 | |
N2O | Nitrous oxide | 3 | Π | 589 | 425 | -164 | 1.385 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 439 | -107 | 1.245 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 152 | -50 | 1.330 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 73 | -22 | 1.301 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 177 | -67 | 1.375 | |
SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 401 | -98 | 1.244 | |
SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 202 | -52 | 1.257 | |
SiHCl3 | Trichlorosilane | 6 | E | 176 | 138 | -38 | 1.271 | |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 978 | -344 | 1.352 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 357 | -124 | 1.347 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 187 | -79 | 1.421 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 452 | -138 | 1.306 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 233 | -100 | 1.426 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 128 | -59 | 1.459 | |
SbCl3 | Antimony Trichloride | 2 | A1 | 153 | 124 | -29 | 1.236 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 331 | -93 | 1.280 | |
SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 114 | -36 | 1.315 | |
SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 175 | -46 | 1.261 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 295 | -99 | 1.333 | |
PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 374 | -91 | 1.243 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 221 | -78 | 1.350 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 444 | -148 | 1.333 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 194 | -79 | 1.410 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 61 | -39 | 1.644 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 188 | -94 | 1.500 | |
GeCl4 | Germanium Tetrachloride | 1 | A1 | 396 | 315 | -81 | 1.257 | |
GeCl4 | Germanium Tetrachloride | 2 | E | 134 | 104 | -30 | 1.286 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 553 | -237 | 1.429 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 231 | -187 | 1.812 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 588 | -235 | 1.401 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 670 | -276 | 1.412 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 271 | -176 | 1.649 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 696 | -414 | 1.595 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 126 | -34 | 1.271 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 456 | -183 | 1.401 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 694 | -410 | 1.591 | |
S8 | Octasulfur | 2 | A1 | 218 | 168 | -50 | 1.296 | |
S8 | Octasulfur | 3 | B1 | 411 | 319 | -92 | 1.289 | |
S8 | Octasulfur | 4 | B2 | 243 | 189 | -54 | 1.284 | |
S8 | Octasulfur | 6 | E1 | 191 | 151 | -40 | 1.265 | |
S8 | Octasulfur | 8 | E2 | 152 | 115 | -37 | 1.319 | |
S8 | Octasulfur | 10 | E3 | 437 | 354 | -83 | 1.234 | |
S8 | Octasulfur | 11 | E3 | 248 | 192 | -56 | 1.292 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 210 | -55 | 1.260 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 124 | 61 | 0.508 |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 150 | -58 | 1.385 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 426 | -109 | 1.254 | |
SF5 | Sulfur pentafluoride | 1 | A1 | 892 | 692 | -200 | 1.289 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 479 | -154 | 1.322 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 249 | -305 | 2.224 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 612 | -206 | 1.337 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 272 | -253 | 1.928 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 189 | -198 | 2.047 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 266 | 157 | 0.411 | |
SiF | silicon monofluoride | 1 | Σ | 848 | 676 | -172 | 1.255 | |
SiC2 | Silicon dicarbide | 2 | A1 | 841 | 675 | -165 | 1.245 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -318 | -514 | -0.618 | |
C3 | carbon trimer | 3 | Πu | 63 | 357 | 294 | 0.177 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 405 | 217 | 0.464 |
PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 809 | -267 | 1.330 | |
PO2 | Phosphorus dioxide | 2 | A1 | 397 | 306 | -91 | 1.298 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 770 | -557 | 1.723 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 593 | 240 | 0.596 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 555 | 232 | 0.582 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 459 | -136 | 1.296 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 478 | 197 | 0.588 | |
P2H4 | Diphosphine | 7 | A | 169 | 134 | -35 | 1.265 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 63 | -16 | 1.246 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | 47 | -27 | 1.581 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 328 | -89 | 1.273 |
SeF4 | Selenium tetrafluoride | 1 | A1 | 747 | 596 | -151 | 1.253 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 266 | -95 | 1.359 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 98 | -58 | 1.588 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 192 | -58 | 1.305 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 304 | -105 | 1.344 | |
SiHF3 | trifluorosilane | 2 | A1 | 858 | 695 | -163 | 1.235 | |
SiHF3 | trifluorosilane | 3 | A1 | 425 | 332 | -93 | 1.281 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 233 | -73 | 1.312 | |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1060 | -357 | 1.337 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 632 | -241 | 1.381 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 330 | -142 | 1.432 | |
F3PO | Phosphoryl fluoride | 4 | E | 991 | 757 | -234 | 1.308 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 312 | -170 | 1.546 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 219 | -117 | 1.533 | |
AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 363 | -87 | 1.239 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 434 | -314 | 1.722 | |
SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 422 | -99 | 1.235 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 148 | -52 | 1.352 | |
AlCl | Aluminum monochloride | 1 | Σ | 478 | 382 | -96 | 1.252 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 455 | -160 | 1.353 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 197 | -104 | 1.527 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 135 | -48 | 1.355 |
FSSF | Difluorodisulfane | 6 | B | 320 | 226 | -94 | 1.413 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 171 | -42 | 1.247 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 433 | -121 | 1.279 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 213 | -78 | 1.363 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 412 | -112 | 1.270 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 154 | -64 | 1.413 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 127 | -89 | 1.701 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 111 | -50 | 1.454 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 175 | -60 | 1.343 | |
SF5Cl | sulfur chloropentafluoride | 1 | A1 | 851 | 685 | -167 | 1.243 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 516 | -189 | 1.366 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 401 | -202 | 1.504 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 279 | -125 | 1.449 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 295 | -209 | 1.711 | |
SF5Cl | sulfur chloropentafluoride | 6 | B2 | 622 | 499 | -124 | 1.248 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 347 | -245 | 1.706 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 263 | -178 | 1.674 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 164 | -109 | 1.661 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 243 | -112 | 1.461 | |
AlF2Cl | Aluminum chloride difluoride | 6 | B2 | 200 | 162 | -38 | 1.236 | |
HPO | Hydrogen phosphorus oxide | 2 | A' | 1188 | 954 | -234 | 1.246 | |
SiH2F2 | difluorosilane | 3 | A1 | 870 | 706 | -164 | 1.232 | |
SiH2F2 | difluorosilane | 4 | A1 | 323 | 246 | -77 | 1.311 | |
SO | Sulfur monoxide | 1 | Σ | 1138 | 923 | -215 | 1.233 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 864 | -280 | 1.324 | |
H3PO | Phosphine oxide | 6 | E | 853 | 692 | -161 | 1.232 | |
HSSSH | trisulfane | 5 | A' | 240 | 157 | -83 | 1.524 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 260 | -106 | 1.410 | |
PF2 | Phosphorus difluoride | 3 | B2 | 848 | 684 | -164 | 1.240 | |
PF2+ | Phosphorus difluoride cation | 1 | A1 | 1012 | 773 | -239 | 1.309 | |
PF2+ | Phosphorus difluoride cation | 3 | B2 | 1049 | 781 | -268 | 1.343 | |
HOClO | Chlorous acid | 3 | A | 978 | 699 | -279 | 1.400 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 419 | -104 | 1.247 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 424 | -108 | 1.254 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 605 | -349 | 1.577 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 121 | -32 | 1.262 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 476 | -120 | 1.251 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 210 | -64 | 1.304 | |
IO | Iodine monoxide | 1 | Σ | 681 | 550 | -131 | 1.238 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 430 | -103 | 1.239 | |
SiF3 | Silicon trifluoride radical | 1 | A1 | 835 | 659 | -176 | 1.267 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 308 | -98 | 1.317 | |
SiF3 | Silicon trifluoride radical | 3 | E | 959 | 776 | -183 | 1.235 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 214 | -76 | 1.358 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 569 | -240 | 1.421 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 467 | -110 | 1.235 | |
PF | phosphorus monofluoride | 1 | Σ | 838 | 680 | -157 | 1.231 | |
PF+ | phosphorus monofluoride cation | 1 | Σ | 1043 | 791 | -252 | 1.318 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 443 | -104 | 1.235 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 190 | -224 | 2.176 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 90 | -112 | 2.241 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 659 | -168 | 1.256 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 506 | -279 | 1.552 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 208 | -351 | 2.684 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 390 | -272 | 1.698 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1086 | -286 | 1.264 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 277 | -89 | 1.323 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 383 | -189 | 1.493 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 351 | -96 | 1.273 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 608 | 368 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 765 | -271 | 1.354 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 407 | -193 | 1.474 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1046 | -363 | 1.347 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 347 | -112 | 1.321 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 856 | -311 | 1.363 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 527 | -152 | 1.290 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 278 | -102 | 1.369 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 626 | -173 | 1.277 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 224 | -88 | 1.392 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 595 | -253 | 1.425 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 1013 | -250 | 1.247 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 237 | -255 | 2.077 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 366 | -289 | 1.789 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 84 | -21 | 1.252 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 740 | -173 | 1.234 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 508 | -124 | 1.244 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 524 | -266 | 1.508 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 297 | -176 | 1.593 | |
H2OH2O | water dimer | 7 | A' | 143 | 233 | 90 | 0.613 | |
H2OH2O | water dimer | 8 | A' | 103 | 181 | 78 | 0.568 | |
H2OH2O | water dimer | 10 | A" | 523 | 790 | 267 | 0.662 | |
H2OH2O | water dimer | 11 | A" | 108 | 176 | 68 | 0.615 | |
H2OH2O | water dimer | 12 | A" | 88 | 131 | 43 | 0.669 | |
H2POH | Phosphinous acid | 6 | A' | 797 | 638 | -159 | 1.249 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 233 | -143 | 1.614 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 36 | -12 | 1.333 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 775 | -447 | 1.578 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 515 | -179 | 1.347 | |
ClOF3 | Chlorine trifluoride oxide | 3 | A' | 489 | 394 | -95 | 1.242 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 271 | -211 | 1.780 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 176 | -143 | 1.817 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 115 | -109 | 1.954 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 291 | -208 | 1.715 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 233 | -179 | 1.768 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 353 | -187 | 1.531 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 526 | -136 | 1.259 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 356 | -94 | 1.264 | |
ClS2 | Sulfur chloride | 3 | A' | 196 | 159 | -37 | 1.232 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 601 | 286 | 0.524 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2114 | 493 | 0.767 | |
HSiF | fluorosilylene | 3 | A' | 838 | 678 | -160 | 1.236 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 853 | -310 | 1.363 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 330 | -160 | 1.483 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 455 | -337 | 1.740 | |
ONNO | NO dimer | 2 | A1 | 239 | 387 | 148 | 0.619 | |
ONNO | NO dimer | 3 | A1 | 135 | 254 | 119 | 0.530 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 181 | 64 | 0.646 |
ONNO | NO dimer | 6 | B2 | 429 | 639 | 210 | 0.671 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 484 | 268 | 0.446 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 243 | -227 | 1.938 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 557 | -142 | 1.256 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 216 | 116 | 0.463 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 447 | -105 | 1.234 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 195 | -82 | 1.423 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 175 | -95 | 1.545 | |
HSO3 | Hydroxysulfonyl radical | 2 | A | 1309 | 1062 | -247 | 1.232 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 823 | -473 | 1.574 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 589 | -509 | 1.864 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 472 | -288 | 1.610 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 324 | -214 | 1.662 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 783 | -419 | 1.536 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 562 | -448 | 1.798 |