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-31G
Calculated values were scaled by 0.9684.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.651 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 177 | -63 | 1.355 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 87 | -50 | 1.577 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 98 | -28 | 1.292 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 407 | 149 | 0.635 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 310 | 110 | 0.644 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 702 | -304 | 1.432 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 274 | -108 | 1.393 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 225 | -83 | 1.369 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 233 | -100 | 1.426 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 713 | -300 | 1.421 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 531 | -172 | 1.323 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 292 | -204 | 1.697 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 196 | -98 | 1.503 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 205 | -121 | 1.587 | |
C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1003 | -266 | 1.266 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 245 | -151 | 1.615 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 145 | -117 | 1.813 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 612 | -159 | 1.261 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 287 | -178 | 1.618 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -363 | -447 | -0.231 |
CH3NH2 | methyl amine | 9 | A' | 780 | 536 | -244 | 1.455 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 549 | -138 | 1.250 | |
CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 563 | -210 | 1.373 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 448 | -256 | 1.571 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 113 | -172 | 2.528 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 722 | -174 | 1.241 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 521 | -217 | 1.418 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 500 | 211 | 0.577 |
HNCO | Isocyanic acid | 4 | A' | 777 | 541 | -235 | 1.435 | |
HNCO | Isocyanic acid | 5 | A' | 577 | 318 | -259 | 1.813 | |
CH3SCH3+ | dimethyl sulfide cation | 7 | A1 | 284 | 229 | -55 | 1.239 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 69 | -103 | 2.506 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 218 | -58 | 1.264 | |
SiCl3CH3 | methyltrichlorosilane | 4 | A1 | 458 | 362 | -96 | 1.266 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 49 | -19 | 1.382 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 201 | -75 | 1.373 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 101 | -35 | 1.340 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 53 | -57 | 2.087 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 51 | -15 | 1.302 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.256 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 68 | -23 | 1.333 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 100 | -33 | 1.329 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 403 | -1039 | 3.577 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 811 | -340 | 1.420 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3008 | 2044 | 0.320 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 97 | -28 | 1.294 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 100 | -88 | 1.877 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 63 | 36 | 0.432 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 137 | 78 | 0.430 | |
C5H12 | Pentane | 23 | A2 | 131 | 101 | -30 | 1.299 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 153 | -40 | 1.262 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 20 | -40 | 3.016 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 31 | -34 | 2.124 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 221 | -67 | 1.304 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 89 | -21 | 1.242 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 160 | -94 | 1.592 |
KCN | Potassium cyanide | 3 | A' | 139 | 78 | -61 | 1.779 | |
HNCNH | diiminomethane | 8 | B | 890 | 694 | -196 | 1.282 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 152 | -47 | 1.310 |
C2H4O3 | trioxolane124 | 21 | B | 193 | 131 | -62 | 1.475 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 489 | -229 | 1.469 | |
N2H4 | Hydrazine | 6 | A | 780 | 600 | -180 | 1.300 | |
N2H4 | Hydrazine | 12 | B | 966 | 555 | -411 | 1.742 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 54 | -21 | 1.390 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | 62 | -20 | 1.325 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 193 | -50 | 1.257 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 88 | -152 | 2.731 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 934 | -457 | 1.489 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 292 | 89 | 0.695 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3476 | 876 | 0.748 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 250 | -78 | 1.311 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 764 | -220 | 1.287 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 638 | -177 | 1.277 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.419 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 955 | -273 | 1.285 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 172 | 111 | 0.355 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 354 | 130 | 0.633 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 189 | -59 | 1.311 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 666 | -2413 | 4.621 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.478 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 176 | -83 | 1.470 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 175 | -52 | 1.300 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 191 | -49 | 1.259 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 74 | -43 | 1.585 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 215 | -59 | 1.273 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 735 | -261 | 1.355 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 111 | -27 | 1.243 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 230 | -220 | 1.956 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 228 | -54 | 1.240 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 201 | -136 | 1.680 | |
CH3SiH3 | methyl silane | 6 | torsion | A2 | 187 | 148 | -39 | 1.264 |
CaO | Calcium monoxide | 1 | Σ | 723 | 553 | -169 | 1.306 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 479 | 222 | 0.536 | |
SiF2 | Silicon difluoride | 2 | A1 | 345 | 276 | -69 | 1.249 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 189 | -89 | 1.471 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 215 | -135 | 1.631 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.676 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 348 | -108 | 1.310 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 102 | -29 | 1.284 |
CCl2 | dichloromethylene | 2 | A1 | 335 | 269 | -66 | 1.246 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 541 | -206 | 1.381 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 494 | -156 | 1.317 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 753 | 382 | 0.493 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 104 | -66 | 1.629 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 137 | -37 | 1.273 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 535 | -239 | 1.446 | |
SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 509 | -133 | 1.261 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 367 | -249 | 1.677 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 313 | -212 | 1.675 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 212 | -135 | 1.634 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 351 | 117 | 0.667 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 238 | -97 | 1.407 | |
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 | 165 | -99 | 1.598 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 111 | -247 | 3.236 |
HCCN | cyanomethylene | 5 | Π | 129 | -168 | -297 | -0.768 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 813 | -456 | 1.561 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 592 | -256 | 1.431 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 301 | -243 | 1.805 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 208 | -177 | 1.848 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 205 | -183 | 1.892 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 624 | -261 | 1.419 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 281 | -258 | 1.918 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 907 | -595 | 1.656 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 301 | -252 | 1.836 | |
HCCF | Fluoroacetylene | 5 | Π | 367 | 292 | -75 | 1.257 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 163 | -167 | 2.021 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 581 | -197 | 1.339 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 506 | -183 | 1.361 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 313 | -220 | 1.704 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 287 | -206 | 1.719 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 210 | -108 | 1.514 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 270 | -159 | 1.589 | |
SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 150 | -38 | 1.252 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 279 | -81 | 1.292 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 194 | -208 | 2.076 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 1033 | -249 | 1.241 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 229 | -594 | 3.589 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 285 | -88 | 1.308 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 846 | -306 | 1.362 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 362 | -155 | 1.428 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 920 | -442 | 1.481 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 702 | -363 | 1.516 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 247 | -251 | 2.016 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 881 | -510 | 1.578 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 300 | -230 | 1.768 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 193 | -140 | 1.726 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 999 | -308 | 1.308 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 672 | -508 | 1.755 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 592 | -446 | 1.754 | |
HClO4 | perchloric acid | 5 | A' | 711 | 449 | -262 | 1.583 | |
HClO4 | perchloric acid | 6 | A' | 569 | 267 | -302 | 2.133 | |
HClO4 | perchloric acid | 7 | A' | 548 | 255 | -293 | 2.148 | |
HClO4 | perchloric acid | 8 | A' | 405 | 192 | -213 | 2.108 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 670 | -572 | 1.855 | |
HClO4 | perchloric acid | 10 | A" | 576 | 267 | -309 | 2.160 | |
HClO4 | perchloric acid | 11 | A" | 408 | 198 | -210 | 2.065 | |
HClO4 | perchloric acid | 12 | A" | 191 | 44 | -147 | 4.379 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 614 | -447 | 1.728 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 480 | -235 | 1.490 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 254 | -295 | 2.164 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 687 | -628 | 1.914 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 270 | -319 | 2.182 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 185 | -220 | 2.186 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 445 | -1346 | 4.029 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 586 | -230 | 1.392 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 407 | -168 | 1.412 | |
PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 802 | -222 | 1.277 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 371 | -162 | 1.435 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 107 | -67 | 1.634 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 355 | -165 | 1.463 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 417 | -533 | 2.277 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 773 | -363 | 1.469 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 566 | -266 | 1.470 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 313 | -235 | 1.753 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 283 | -139 | 1.492 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 223 | -155 | 1.696 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 175 | -49 | 1.277 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 1114 | -338 | 1.304 | |
H2SO4 | Sulfuric acid | 11 | B | 1157 | 851 | -306 | 1.359 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 612 | -270 | 1.440 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 301 | -257 | 1.852 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 288 | -218 | 1.756 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 193 | -95 | 1.491 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 193 | -95 | 1.491 |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 912 | -339 | 1.372 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 370 | -122 | 1.329 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 244 | -100 | 1.412 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 122 | -72 | 1.596 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 362 | -93 | 1.256 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 205 | -79 | 1.382 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 189 | -63 | 1.334 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 138 | -60 | 1.431 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 71 | -300 | 5.249 |
KBr | Potassium Bromide | 1 | Σ | 211 | 171 | -41 | 1.239 | |
HN3 | hydrogen azide | 6 | A" | 607 | 486 | -121 | 1.248 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 116 | -49 | 1.426 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 955 | -380 | 1.398 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 625 | -183 | 1.294 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 335 | -196 | 1.584 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 213 | -165 | 1.774 | |
F2SO | Thionyl Fluoride | 5 | A" | 747 | 590 | -157 | 1.266 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 254 | -138 | 1.545 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 936 | -274 | 1.293 | |
PF3 | Phosphorus trifluoride | 1 | A1 | 892 | 706 | -186 | 1.264 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 337 | -150 | 1.445 | |
PF3 | Phosphorus trifluoride | 3 | E | 860 | 694 | -166 | 1.240 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 247 | -97 | 1.392 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 669 | -223 | 1.333 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 332 | -200 | 1.601 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 102 | -126 | 2.226 | |
SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 316 | -96 | 1.304 | |
SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 667 | -197 | 1.296 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 237 | -116 | 1.492 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 350 | -125 | 1.355 | |
SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 625 | -175 | 1.280 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 196 | -72 | 1.370 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 300 | -89 | 1.296 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 543 | -167 | 1.307 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 239 | -79 | 1.328 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 202 | -74 | 1.367 | |
IF5 | pentafluoroiodine | 5 | B2 | 604 | 486 | -118 | 1.242 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 144 | -45 | 1.316 | |
SeF6 | Selenium hexafluoride | 1 | A1g | 707 | 528 | -179 | 1.338 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 310 | -127 | 1.410 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 283 | -122 | 1.433 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 192 | -72 | 1.374 | |
AsF3 | Arsenic trifluoride | 2 | A1 | 337 | 266 | -71 | 1.268 | |
AsF3 | Arsenic trifluoride | 4 | E | 262 | 209 | -53 | 1.254 | |
AsF3 | Arsenic trifluoride | 4 | E | 262 | 209 | -53 | 1.254 | |
AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 569 | -165 | 1.291 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 293 | -79 | 1.271 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 96 | -27 | 1.278 | |
AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 306 | -80 | 1.260 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 161 | -81 | 1.503 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 253 | -97 | 1.381 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1103 | -383 | 1.348 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 884 | -359 | 1.407 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 794 | -356 | 1.448 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 611 | -285 | 1.467 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 575 | -248 | 1.432 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 306 | -256 | 1.834 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 296 | -255 | 1.864 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 288 | -230 | 1.797 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 251 | -158 | 1.626 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 220 | -170 | 1.773 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 149 | -117 | 1.786 | |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 521 | -162 | 1.312 | |
BrF5 | bromine pentafluoride | 2 | A1 | 587 | 464 | -123 | 1.266 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 245 | -124 | 1.507 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 219 | -93 | 1.424 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 271 | -144 | 1.531 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 167 | -70 | 1.423 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 49 | -23 | 1.465 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 125 | -37 | 1.294 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 87 | -29 | 1.329 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 596 | -156 | 1.262 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 185 | -143 | 1.775 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 224 | -104 | 1.465 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 279 | -163 | 1.586 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 783 | -422 | 1.538 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 378 | -199 | 1.528 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 247 | -161 | 1.651 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 123 | -95 | 1.766 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 165 | -117 | 1.709 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 399 | -187 | 1.469 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 228 | -160 | 1.705 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 886 | -548 | 1.619 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 218 | -144 | 1.664 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 5190 | 2279 | 0.561 | |
CaBr | Calcium monobromide | 1 | Σ | 284 | 219 | -65 | 1.297 | |
N2O | Nitrous oxide | 3 | Π | 589 | 433 | -156 | 1.360 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 438 | -108 | 1.247 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 151 | -51 | 1.334 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 73 | -22 | 1.303 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 177 | -67 | 1.377 | |
SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 399 | -100 | 1.251 | |
SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 199 | -55 | 1.273 | |
SiHCl3 | Trichlorosilane | 6 | E | 176 | 140 | -36 | 1.262 | |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 969 | -353 | 1.364 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 354 | -127 | 1.357 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 185 | -81 | 1.441 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 447 | -143 | 1.320 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 229 | -104 | 1.455 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 131 | -56 | 1.428 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 328 | -96 | 1.292 | |
SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 115 | -35 | 1.300 | |
SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 173 | -48 | 1.277 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 292 | -102 | 1.349 | |
PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 373 | -92 | 1.246 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 221 | -78 | 1.351 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 437 | -155 | 1.353 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 195 | -78 | 1.397 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 59 | -41 | 1.683 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 189 | -93 | 1.492 | |
GeCl4 | Germanium Tetrachloride | 1 | A1 | 396 | 313 | -83 | 1.265 | |
GeCl4 | Germanium Tetrachloride | 2 | E | 134 | 105 | -29 | 1.279 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 545 | -245 | 1.449 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 223 | -195 | 1.875 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 575 | -248 | 1.430 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 665 | -280 | 1.422 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 266 | -182 | 1.684 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 682 | -428 | 1.627 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 128 | -32 | 1.253 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 456 | -183 | 1.401 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 689 | -415 | 1.603 | |
S8 | Octasulfur | 2 | A1 | 218 | 167 | -51 | 1.305 | |
S8 | Octasulfur | 3 | B1 | 411 | 316 | -95 | 1.301 | |
S8 | Octasulfur | 4 | B2 | 243 | 189 | -54 | 1.287 | |
S8 | Octasulfur | 6 | E1 | 191 | 150 | -41 | 1.273 | |
S8 | Octasulfur | 8 | E2 | 152 | 115 | -37 | 1.317 | |
S8 | Octasulfur | 10 | E3 | 437 | 352 | -85 | 1.240 | |
S8 | Octasulfur | 11 | E3 | 248 | 191 | -57 | 1.297 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 213 | -52 | 1.244 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 122 | 59 | 0.516 |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 151 | -57 | 1.378 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 426 | -109 | 1.257 | |
SF5 | Sulfur pentafluoride | 1 | A1 | 892 | 681 | -211 | 1.310 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 472 | -161 | 1.340 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 264 | -289 | 2.094 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 606 | -212 | 1.349 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 282 | -243 | 1.863 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 191 | -196 | 2.026 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 259 | 150 | 0.422 | |
SiF | silicon monofluoride | 1 | Σ | 848 | 678 | -170 | 1.251 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 172 | 60 | 0.649 | |
SiC2 | Silicon dicarbide | 2 | A1 | 841 | 666 | -174 | 1.262 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -358 | -555 | -0.548 | |
C3 | carbon trimer | 3 | Πu | 63 | 330 | 267 | 0.192 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 340 | 152 | 0.553 |
PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 801 | -275 | 1.343 | |
PO2 | Phosphorus dioxide | 2 | A1 | 397 | 302 | -95 | 1.316 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 745 | -582 | 1.781 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 621 | 268 | 0.569 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 483 | 160 | 0.668 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 291 | -70 | 1.240 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 376 | -91 | 1.242 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 457 | -137 | 1.299 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 478 | 197 | 0.588 | |
P2H4 | Diphosphine | 7 | A | 169 | 132 | -37 | 1.283 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 62 | -17 | 1.265 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | 47 | -27 | 1.584 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 321 | -97 | 1.302 |
SeF4 | Selenium tetrafluoride | 1 | A1 | 747 | 590 | -157 | 1.267 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 264 | -97 | 1.367 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 105 | -51 | 1.488 | |
SeF4 | Selenium tetrafluoride | 6 | B1 | 733 | 587 | -146 | 1.248 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 188 | -62 | 1.332 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 304 | -105 | 1.343 | |
SiHF3 | trifluorosilane | 3 | A1 | 425 | 331 | -94 | 1.286 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 234 | -72 | 1.310 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 443 | -108 | 1.243 | |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1049 | -368 | 1.351 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 624 | -249 | 1.400 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 327 | -145 | 1.442 | |
F3PO | Phosphoryl fluoride | 4 | E | 991 | 751 | -240 | 1.320 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 306 | -176 | 1.573 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 218 | -118 | 1.543 | |
AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 361 | -89 | 1.246 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 152 | -49 | 1.320 | |
AlCl | Aluminum monochloride | 1 | Σ | 478 | 381 | -96 | 1.253 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 453 | -162 | 1.358 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 197 | -104 | 1.528 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 135 | -48 | 1.358 |
FSSF | Difluorodisulfane | 6 | B | 320 | 227 | -93 | 1.412 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 411 | -105 | 1.257 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 168 | -45 | 1.268 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 424 | -131 | 1.308 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 209 | -82 | 1.390 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 403 | -121 | 1.299 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 152 | -66 | 1.431 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 125 | -91 | 1.721 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 112 | -49 | 1.440 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 172 | -63 | 1.367 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1519 | -664 | 1.437 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2102 | 501 | 0.762 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 676 | -186 | 1.275 | |
SF5Cl | sulfur chloropentafluoride | 1 | A1 | 851 | 679 | -172 | 1.254 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 508 | -197 | 1.387 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 400 | -203 | 1.507 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 276 | -128 | 1.462 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 300 | -205 | 1.683 | |
SF5Cl | sulfur chloropentafluoride | 6 | B2 | 622 | 491 | -132 | 1.268 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 349 | -243 | 1.697 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 266 | -175 | 1.660 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 165 | -108 | 1.659 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 244 | -111 | 1.455 | |
AlF2Cl | Aluminum chloride difluoride | 3 | A1 | 250 | 201 | -49 | 1.242 | |
AlF2Cl | Aluminum chloride difluoride | 6 | B2 | 200 | 158 | -42 | 1.270 | |
HPO | Hydrogen phosphorus oxide | 2 | A' | 1188 | 944 | -244 | 1.258 | |
SiH2F2 | difluorosilane | 4 | A1 | 323 | 248 | -75 | 1.304 | |
SO | Sulfur monoxide | 1 | Σ | 1138 | 918 | -220 | 1.240 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 847 | -297 | 1.351 | |
H3PO | Phosphine oxide | 6 | E | 853 | 677 | -176 | 1.259 | |
HSSSH | trisulfane | 5 | A' | 240 | 157 | -83 | 1.526 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 262 | -104 | 1.399 | |
PF2 | Phosphorus difluoride | 3 | B2 | 848 | 682 | -166 | 1.244 | |
PF2+ | Phosphorus difluoride cation | 1 | A1 | 1012 | 767 | -245 | 1.320 | |
PF2+ | Phosphorus difluoride cation | 3 | B2 | 1049 | 776 | -273 | 1.352 | |
HOClO | Chlorous acid | 3 | A | 978 | 693 | -285 | 1.411 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 416 | -106 | 1.255 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 422 | -109 | 1.259 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 662 | -292 | 1.441 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 122 | -31 | 1.253 | |
C2H4O4 | Formic acid dimer | 13 | Au | 69 | 99 | 30 | 0.699 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 476 | -120 | 1.253 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 207 | -67 | 1.322 | |
IO | Iodine monoxide | 1 | Σ | 681 | 544 | -137 | 1.252 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1264 | -317 | 1.250 | |
SiF3 | Silicon trifluoride radical | 1 | A1 | 835 | 659 | -176 | 1.266 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 308 | -98 | 1.317 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 215 | -75 | 1.347 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 566 | -244 | 1.431 | |
PF | phosphorus monofluoride | 1 | Σ | 838 | 676 | -162 | 1.239 | |
PF+ | phosphorus monofluoride cation | 1 | Σ | 1043 | 786 | -257 | 1.327 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 441 | -106 | 1.240 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 182 | -232 | 2.279 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 87 | -115 | 2.324 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 354 | -85 | 1.240 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 661 | -166 | 1.251 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 513 | -272 | 1.530 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 219 | -340 | 2.556 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 389 | -273 | 1.703 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1068 | -304 | 1.285 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 274 | -92 | 1.335 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 373 | -199 | 1.533 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 338 | -109 | 1.322 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 602 | 362 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 745 | -291 | 1.391 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 399 | -201 | 1.506 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1034 | -375 | 1.363 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 342 | -117 | 1.341 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 850 | -317 | 1.373 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 525 | -154 | 1.293 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 276 | -104 | 1.377 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 618 | -181 | 1.293 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 222 | -90 | 1.407 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 589 | -260 | 1.442 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 1003 | -260 | 1.259 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 239 | -253 | 2.062 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 397 | -258 | 1.650 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 83 | -22 | 1.259 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 736 | -177 | 1.241 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 502 | -130 | 1.260 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 520 | -270 | 1.520 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 295 | -179 | 1.608 | |
H2POH | Phosphinous acid | 6 | A' | 797 | 631 | -166 | 1.263 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 248 | -128 | 1.516 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 36 | -12 | 1.330 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 762 | -460 | 1.604 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 509 | -185 | 1.362 | |
ClOF3 | Chlorine trifluoride oxide | 3 | A' | 489 | 394 | -95 | 1.240 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 271 | -211 | 1.778 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 181 | -138 | 1.758 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 119 | -105 | 1.881 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 293 | -206 | 1.701 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 238 | -174 | 1.730 | |
SF3 | Sulfur trifluoride | 1 | A' | 844 | 678 | -165 | 1.244 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 351 | -189 | 1.537 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 523 | -139 | 1.265 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 355 | -95 | 1.268 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 588 | 273 | 0.536 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2999 | 791 | 0.736 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2114 | 493 | 0.767 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 845 | -318 | 1.376 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 324 | -166 | 1.511 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 447 | -345 | 1.772 | |
ONNO | NO dimer | 2 | A1 | 239 | 386 | 146 | 0.621 | |
ONNO | NO dimer | 3 | A1 | 135 | 253 | 119 | 0.531 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 176 | 59 | 0.666 |
ONNO | NO dimer | 6 | B2 | 429 | 641 | 212 | 0.670 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 482 | 266 | 0.448 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 242 | -228 | 1.945 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 552 | -147 | 1.265 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 325 | -78 | 1.242 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 183 | 83 | 0.546 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 342 | -103 | 1.301 | |
SOH+ | Sulfur Monoxide, protonated | 2 | A' | 1150 | 917 | -233 | 1.254 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 196 | -81 | 1.414 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 172 | -98 | 1.572 | |
C60 | Buckminsterfullerene | 3 | Au | 1078 | 816 | -262 | 1.320 | |
C60 | Buckminsterfullerene | 13 | T2g | 668 | 535 | -133 | 1.248 | |
C60 | Buckminsterfullerene | 14 | T2g | 614 | 257 | -357 | 2.389 | |
C60 | Buckminsterfullerene | 23 | Gg | 758 | 564 | -194 | 1.343 | |
C60 | Buckminsterfullerene | 30 | Gu | 707 | 347 | -360 | 2.038 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 775 | -427 | 1.551 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 560 | -450 | 1.805 |