|
|
XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.) |
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
MP2FC/SDD
Calculated values were scaled by 0.9653.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| N2O | Nitrous oxide | 2 | Σ | 1285 | 1033 | -252 | 1.244 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 63 | -32 | 1.504 |
| 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 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 380 | -85 | 1.224 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 64 | -36 | 1.566 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 126 | -34 | 1.266 |
| N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 316 | -109 | 1.347 |
| C3 | carbon trimer | 3 | Πu | 63 | 244 | 181 | 0.259 |
| C5H5- | cylopentadienyl anion | 4 | A2" | 710 | 559 | -151 | 1.271 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 2373 | 1045 | 0.559 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 604 | 251 | 0.585 |
| P2 | Phosphorus diatomic | 1 | Σg | 781 | 492 | -289 | 1.588 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 426 | -175 | 1.411 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 244 | -116 | 1.476 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 968 | -272 | 1.281 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 439 | -142 | 1.324 |
| ClNO2 | Nitryl chloride | 4 | B1 | 652 | 531 | -121 | 1.227 |
| H2S2 | HSSH | 3 | A | 515 | 403 | -112 | 1.278 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 242 | -94 | 1.391 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 497 | -251 | 1.507 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 155 | -45 | 1.292 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 418 | -92 | 1.220 |
| N2F2 | Dinitrogen difluoride, (E)- | 2 | Ag | 1018 | 806 | -212 | 1.264 |
| H3O+ | hydronium | 2 | A1 | 954 | 537 | -417 | 1.776 |
| ClONO2 | Chlorine nitrate | 6 | A' | 434 | 252 | -182 | 1.722 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 536 | -176 | 1.328 |
| ClO | Monochlorine monoxide | 1 | Σ | 854 | 1220 | 366 | 0.700 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 841 | -212 | 1.252 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 1081 | 668 | 0.383 |
| OBrO | OBrO | 3 | B2 | 849 | 546 | -303 | 1.555 |
| GeH2 | germylene | 1 | A1 | 1856 | 916 | -940 | 2.026 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 218 | -68 | 1.309 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 1270 | 608 | 0.521 |
| HNB | hydrogen nitrogen boron | 3 | Π | 433 | 622 | 190 | 0.695 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 631 | 316 | 0.499 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 197 | -43 | 1.217 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 508 | -224 | 1.440 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.673 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 326 | -130 | 1.397 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 269 | -66 | 1.245 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 580 | -178 | 1.307 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 155 | -39 | 1.252 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 229 | -132 | 1.575 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 210 | -137 | 1.652 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 1028 | -241 | 1.235 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 362 | -182 | 1.503 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 575 | -310 | 1.540 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 346 | -207 | 1.597 |
| H2CCCCH2 | Butatriene | 16 | B3g | 330 | 274 | -56 | 1.203 |
| CH3CO | Acetyl radical | 3 | A' | 1875 | 2573 | 698 | 0.729 |
| CF | Fluoromethylidyne | 1 | Σ | 1308 | 1026 | -282 | 1.275 |
| CCl | carbon monochloride | 1 | Σ | 877 | 671 | -206 | 1.308 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 968 | -207 | 1.214 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 263 | -97 | 1.369 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 140 | -409 | 3.910 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 334 | -255 | 1.762 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 157 | -248 | 2.577 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 625 | -191 | 1.305 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 135 | -39 | 1.286 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 257 | -121 | 1.471 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 355 | -203 | 1.572 |
| HNO3 | Nitric acid | 8 | A" | 762 | 615 | -147 | 1.240 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 318 | -174 | 1.546 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 90 | -104 | 2.146 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 388 | -116 | 1.301 |
| O2 | Oxygen diatomic | 1 | Σg | 1580 | 928 | -652 | 1.703 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 523 | -1383 | 3.647 |
| HNO2 | Nitrous acid | 2 | A' | 1700 | 1322 | -377 | 1.285 |
| F2O | Difluorine monoxide | 1 | A1 | 928 | 765 | -163 | 1.214 |
| PF3 | Phosphorus trifluoride | 1 | A1 | 892 | 743 | -149 | 1.200 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 652 | -239 | 1.367 |
| SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 655 | -210 | 1.321 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 499 | -324 | 1.650 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 352 | -199 | 1.566 |
| FNO3 | Fluorine nitrate | 5 | A' | 633 | 423 | -210 | 1.497 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 194 | -109 | 1.559 |
| FNO3 | Fluorine nitrate | 9 | A" | 152 | 97 | -55 | 1.564 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 149 | -132 | 1.883 |
| ClF | Chlorine monofluoride | 1 | Σ | 783 | 626 | -158 | 1.252 |
| ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 262 | -267 | 2.020 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 230 | -66 | 1.289 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 220 | -188 | 1.858 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 389 | -197 | 1.506 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 211 | -151 | 1.716 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 793 | -240 | 1.303 |
| C2H3N3 | 1H-1,2,4-Triazole | 14 | A" | 990 | 772 | -218 | 1.282 |
| CH2N4 | 1H-Tetrazole | 12 | A" | 906 | 751 | -155 | 1.206 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 341 | -80 | 1.234 |
| CH2NN | diazomethane | 6 | B1 | 406 | 50 | -356 | 8.097 |
| COFCl | Carbonic chloride fluoride | 2 | A' | 1095 | 875 | -220 | 1.252 |
| COFCl | Carbonic chloride fluoride | 6 | A" | 667 | 556 | -111 | 1.201 |
| CF2O | Carbonic difluoride | 3 | A1 | 584 | 479 | -105 | 1.218 |
| C5H12 | Propane, 2,2-dimethyl- | 4 | A2 | 198 | 148 | -50 | 1.334 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 755 | -229 | 1.304 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 587 | -158 | 1.269 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 933 | -295 | 1.316 |
| C6H10 | 1,5-Hexadiene | 20 | Au | 649 | 540 | -109 | 1.203 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 318 | -194 | 1.611 |
| C3H8O2S | (Methylsulphonyl)ethane | 28 | ?a | 519 | 397 | -122 | 1.306 |
| C3H8O2S | (Methylsulphonyl)ethane | 30 | ?a | 384 | 310 | -74 | 1.237 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 616 | -142 | 1.230 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 181 | -46 | 1.255 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 522 | -135 | 1.258 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 238 | -70 | 1.294 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 237 | -89 | 1.374 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 182 | -80 | 1.436 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 308 | 94 | 0.695 |
| CHONH2 | formamide | 12 | A" | 289 | 468 | 180 | 0.616 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 224 | -52 | 1.234 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 8 | B1 | 460 | 383 | -77 | 1.201 |
| CBr2F2 | Methane, dibromodifluoro- | 6 | B1 | 1153 | 947 | -206 | 1.218 |
| CF3Br | Bromotrifluoromethane | 2 | A1 | 760 | 629 | -131 | 1.209 |
| CF3Cl | Methane, chlorotrifluoro- | 5 | E | 563 | 466 | -97 | 1.208 |
| CF4 | Carbon tetrafluoride | 1 | A1 | 909 | 752 | -157 | 1.208 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 512 | -120 | 1.233 |
| CHClCCl2 | Trichloroethylene | 11 | A" | 451 | 371 | -80 | 1.216 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 236 | -50 | 1.213 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 72 | -65 | 1.897 |
| 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 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 85 | -25 | 1.292 |
| C5H8 | Bicyclo[2.1.0]pentane | 33 | A" | 276 | 228 | -48 | 1.210 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 24 | Bg | 217 | 180 | -37 | 1.203 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 151 | -44 | 1.293 |
| FCN | Cyanogen fluoride | 2 | Σ | 1060 | 871 | -189 | 1.217 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 103 | -68 | 1.654 |
| C2H | Ethynyl radical | 3 | Π | 372 | 816 | 445 | 0.455 |
| CF2 | Difluoromethylene | 1 | A1 | 1225 | 1010 | -215 | 1.213 |
| CF3 | Trifluoromethyl radical | 4 | E | 509 | 420 | -89 | 1.211 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 510 | -263 | 1.516 |
| COHCl | Formyl chloride | 5 | A' | 457 | 378 | -79 | 1.208 |
| HCO | Formyl radical | 1 | A' | 2434 | 3401 | 967 | 0.716 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 847 | -289 | 1.340 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 121 | -143 | 2.178 |
| ClNO | Nitrosyl chloride | 2 | A' | 596 | 485 | -111 | 1.229 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 219 | -166 | 1.760 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3276 | -462 | 1.141 |
| NF2 | Difluoroamino radical | 3 | B2 | 942 | 1346 | 403 | 0.700 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 295 | -77 | 1.261 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 393 | -125 | 1.319 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 844 | -221 | 1.262 |
| C2Cl2 | dichloroacetylene | 5 | Πu | 172 | 141 | -31 | 1.220 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 812 | -249 | 1.306 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 778 | -537 | 1.690 |
| NH3 | Ammonia | 2 | A1 | 950 | 649 | -301 | 1.464 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 376 | -172 | 1.459 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 338 | -168 | 1.498 |
| N2 | Nitrogen diatomic | 1 | Σg | 2359 | 1769 | -590 | 1.334 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 439 | -121 | 1.275 |
| HNO2 | Nitrous acid | 5 | A' | 596 | 476 | -120 | 1.251 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 508 | -139 | 1.275 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 381 | -111 | 1.291 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 355 | -177 | 1.498 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 367 | -108 | 1.293 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 658 | -142 | 1.216 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 319 | -70 | 1.218 |
| AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 587 | -147 | 1.250 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 691 | 239 | 0.654 |
| MgCl2 | Magnesium dichloride | 3 | Πu | 110 | 86 | -24 | 1.273 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1177 | -309 | 1.262 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 320 | -198 | 1.618 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 231 | -159 | 1.686 |
| FNO | Nitrosyl fluoride | 3 | A' | 520 | 405 | -115 | 1.283 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 249 | -120 | 1.481 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 171 | -66 | 1.385 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 190 | -138 | 1.731 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 362 | -104 | 1.289 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 167 | -77 | 1.460 |
| NCl3 | nitrogen trichloride | 1 | A1 | 538 | 426 | -112 | 1.262 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 278 | -117 | 1.423 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 314 | -134 | 1.425 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 534 | -576 | 2.080 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2623 | 1005 | 0.617 |
| N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 505 | -152 | 1.302 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 120 | -145 | 2.213 |
| N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 331 | -83 | 1.250 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 141 | -67 | 1.480 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 414 | -121 | 1.294 |
| AsO | Arsenic monoxide | 1 | Σ | 967 | 792 | -175 | 1.221 |
| NS+ | nitrogen sulfide cation | 1 | Σ | 1415 | 831 | -584 | 1.702 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 504 | -105 | 1.209 |
| CF2O | Carbonic difluoride | 4 | B1 | 774 | 639 | -135 | 1.211 |
| CF2O | Carbonic difluoride | 5 | B2 | 1249 | 992 | -257 | 1.258 |
| C2H3NO3 | Oxamic acid | 12 | A' | 687 | 554 | -133 | 1.239 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 63 | -99 | 2.582 |
| C3H6O | Oxetane | 8 | A1 | 908 | 727 | -181 | 1.248 |
| C3H6O | Oxetane | 18 | B1 | 90 | 40 | -50 | 2.231 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 112 | 51 | 0.543 |
| ClCN | chlorocyanogen | 2 | Σ | 744 | 600 | -144 | 1.240 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 278 | 141 | 0.494 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 259 | -92 | 1.358 |
| C3H8O2S | (Methylsulphonyl)ethane | 24 | ?a | 1060 | 827 | -233 | 1.282 |
| C3H8O2S | (Methylsulphonyl)ethane | 26 | ?a | 769 | 628 | -141 | 1.225 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 188 | -69 | 1.365 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 225 | -49 | 1.220 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 71 | -22 | 1.314 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 352 | -144 | 1.411 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 635 | -136 | 1.215 |
| C2H4O | Ethylene oxide | 15 | B2 | 892 | 666 | -226 | 1.340 |
| CH3COCl | Acetyl Chloride | 9 | A' | 445 | 363 | -82 | 1.225 |
| CCl2O | Phosgene | 2 | A1 | 567 | 454 | -113 | 1.248 |
| CHF2Cl | difluorochloromethane | 5 | A' | 596 | 495 | -101 | 1.205 |
| CBr2F2 | Methane, dibromodifluoro- | 2 | A1 | 623 | 516 | -107 | 1.209 |
| CF4 | Carbon tetrafluoride | 2 | E | 435 | 356 | -79 | 1.223 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 38 | -72 | 2.901 |
| C10H8 | naphthalene | 27 | B2g | 770 | 565 | -205 | 1.364 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 81 | -27 | 1.338 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 375 | -364 | 1.970 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 518 | -327 | 1.630 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -1247 | -1841 | -0.477 |
| 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 |
| BF | Boron monofluoride | 1 | Σ | 1402 | 1091 | -311 | 1.285 |
| N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 289 | -75 | 1.261 |
| HPO | HPO | 3 | A' | 986 | 817 | -168 | 1.206 |
| BrF+ | bromine fluoride cation | 1 | Σ | 750 | 1614 | 864 | 0.465 |
| ClONO2 | Chlorine nitrate | 4 | A' | 780 | 621 | -159 | 1.257 |
| N2H2 | trans-diazine | 3 | Ag | 1529 | 1238 | -291 | 1.235 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 631 | -131 | 1.208 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 451 | -126 | 1.279 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 433 | 232 | 0.465 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 294 | -86 | 1.292 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 452 | -274 | 1.606 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 421 | -133 | 1.316 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 137 | -30 | 1.220 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 134 | -59 | 1.435 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 87 | -167 | 2.926 |
| C3H3NO | Isoxazole | 7 | A' | 1373 | 1124 | -249 | 1.222 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 146 | -47 | 1.318 |
| CF2 | Difluoromethylene | 2 | A1 | 667 | 541 | -126 | 1.233 |
| CF2 | Difluoromethylene | 3 | B2 | 1114 | 905 | -209 | 1.231 |
| SF6 | Sulfur Hexafluoride | 3 | T1u | 948 | 702 | -245 | 1.349 |
| COHCl | Formyl chloride | 4 | A' | 739 | 610 | -129 | 1.211 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 86 | -272 | 4.167 |
| ClNO | Nitrosyl chloride | 3 | A' | 332 | 277 | -55 | 1.200 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 557 | -291 | 1.523 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 231 | -157 | 1.683 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 325 | -214 | 1.658 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1189 | -313 | 1.264 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 433 | -94 | 1.218 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 299 | -199 | 1.665 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 373 | -157 | 1.421 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 156 | -77 | 1.496 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 181 | -92 | 1.508 |
| BF3 | Borane, trifluoro- | 4 | E' | 480 | 398 | -82 | 1.207 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 330 | -81 | 1.245 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 432 | -143 | 1.330 |
| PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 846 | -178 | 1.211 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 377 | -143 | 1.379 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3696 | -442 | 1.120 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 331 | -91 | 1.274 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1154 | -299 | 1.259 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 592 | -290 | 1.489 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 223 | -121 | 1.542 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 318 | -137 | 1.433 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 185 | -67 | 1.363 |
| PCl3 | Phosphorus trichloride | 3 | E | 482 | 396 | -86 | 1.217 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 135 | -63 | 1.468 |
| HN3 | hydrogen azide | 6 | A" | 607 | 457 | -150 | 1.327 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 361 | -100 | 1.276 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 366 | -121 | 1.331 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 266 | -78 | 1.291 |
| SF4 | Sulfur tetrafluoride | 2 | A1 | 558 | 446 | -112 | 1.250 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 250 | -103 | 1.413 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 211 | -57 | 1.268 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 308 | -64 | 1.208 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 381 | -181 | 1.475 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 46 | -220 | 5.754 |
| FNO | Nitrosyl fluoride | 2 | A' | 766 | 623 | -143 | 1.229 |
| FNO3 | Fluorine nitrate | 6 | A' | 455 | 287 | -168 | 1.587 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 488 | -195 | 1.400 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 218 | -94 | 1.434 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 279 | -136 | 1.486 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 587 | -165 | 1.282 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 224 | -218 | 1.971 |
| Cl2O | Dichlorine monoxide | 1 | A1 | 639 | 480 | -159 | 1.330 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 421 | -156 | 1.372 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 104 | -114 | 2.094 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 153 | -129 | 1.842 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 216 | -172 | 1.799 |
| N2O | Nitrous oxide | 3 | Π | 589 | 453 | -136 | 1.300 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 138 | -64 | 1.468 |
| 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 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 122 | -28 | 1.229 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 236 | -134 | 1.566 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 218 | -81 | 1.370 |
| NO | Nitric oxide | 1 | Σ | 1904 | 4482 | 2578 | 0.425 |
| N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 356 | -124 | 1.348 |
| N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 442 | -185 | 1.419 |
| FO | Oxygen monofluoride | 1 | Σ | 1053 | 2269 | 1216 | 0.464 |
| C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 422 | -203 | 1.483 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 312 | -154 | 1.495 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 285 | -100 | 1.351 |
| SiS | silicon monosulfide | 1 | Σ | 750 | 601 | -149 | 1.248 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 201 | -80 | 1.395 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 330 | -79 | 1.238 |
| H2S2 | HSSH | 4 | A | 417 | 303 | -115 | 1.380 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 446 | -105 | 1.235 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 418 | -103 | 1.247 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 398 | -84 | 1.210 |
| N2F2 | Dinitrogen difluoride, (E)- | 3 | Ag | 603 | 477 | -126 | 1.265 |
| SF2 | sulfur difluoride | 1 | A1 | 839 | 671 | -167 | 1.249 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 714 | -265 | 1.371 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 180 | -93 | 1.514 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 90 | -34 | 1.382 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 2769 | 827 | 0.701 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 3302 | 1859 | 0.437 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 380 | -90 | 1.235 |
| GeH2 | germylene | 2 | A1 | 916 | 1770 | 854 | 0.518 |
| BrONO | Bromine nitrite | 4 | A' | 391 | 273 | -118 | 1.434 |
| CO | Carbon monoxide | 1 | Σ | 2170 | 1806 | -364 | 1.202 |
| C6H10 | 2-Hexyne | 25 | A' | 115 | 89 | -26 | 1.285 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 807 | -182 | 1.225 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 140 | -30 | 1.216 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 598 | -132 | 1.222 |
| COFCl | Carbonic chloride fluoride | 3 | A' | 776 | 621 | -155 | 1.251 |
| CF2O | Carbonic difluoride | 2 | A1 | 965 | 791 | -174 | 1.221 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 506 | -108 | 1.214 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 104 | -136 | 2.303 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3464 | 864 | 0.751 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 253 | -75 | 1.299 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 625 | -190 | 1.304 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 73 | -29 | 1.398 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 145 | -119 | 1.826 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 460 | -297 | 1.645 |
| C3H8O2S | (Methylsulphonyl)ethane | 27 | ?a | 674 | 530 | -144 | 1.271 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 339 | -152 | 1.448 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 399 | -110 | 1.275 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 102 | -86 | 1.847 |
| CH3OCHO | methyl formate | 12 | A' | 318 | 263 | -55 | 1.207 |
| C5H12 | Pentane | 23 | A2 | 131 | 93 | -38 | 1.402 |
| C4H4S | Thiophene | 10 | A2 | 688 | 572 | -116 | 1.203 |
| C4H4N2 | Succinonitrile | 17 | Bg | 387 | 319 | -68 | 1.215 |
| C2F4 | Tetrafluoroethylene | 6 | B1u | 558 | 464 | -94 | 1.202 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 204 | -53 | 1.261 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 7 | Au | 227 | 188 | -39 | 1.207 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 162 | 49 | 0.696 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 323 | 123 | 0.618 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 299 | -83 | 1.276 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 823 | -190 | 1.231 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 933 | -262 | 1.281 |
| CS2 | Carbon disulfide | 3 | Πu | 397 | 283 | -114 | 1.402 |
| CCl2O | Phosgene | 5 | B2 | 849 | 690 | -159 | 1.231 |
| N(CH3)3 | Trimethylamine | 11 | A2 | 255 | 210 | -45 | 1.212 |
| CFCl3 | Trichloromonofluoromethane | 2 | A1 | 535 | 445 | -90 | 1.202 |
| CF2Cl2 | difluorodichloromethane | 2 | A1 | 667 | 548 | -119 | 1.217 |
| CF3Cl | Methane, chlorotrifluoro- | 2 | A1 | 781 | 644 | -137 | 1.212 |
| C2F6 | hexafluoroethane | 11 | Eu | 523 | 434 | -88 | 1.204 |
| CHClCCl2 | Trichloroethylene | 12 | A" | 215 | 179 | -36 | 1.201 |
| C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 199 | -42 | 1.213 |
| SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 492 | -150 | 1.304 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 375 | -240 | 1.641 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 324 | -201 | 1.622 |
| HCO | Formyl radical | 2 | A' | 1868 | 2299 | 431 | 0.813 |
| ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1483 | -317 | 1.214 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 490 | -100 | 1.203 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 905 | -247 | 1.272 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 410 | -145 | 1.353 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 350 | -365 | 2.040 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 397 | -136 | 1.343 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 552 | -280 | 1.506 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 188 | -99 | 1.529 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 190 | -94 | 1.494 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 44 | -327 | 8.477 |
| HNO2 | Nitrous acid | 4 | A' | 790 | 652 | -138 | 1.211 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 902 | -248 | 1.275 |
| NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 832 | -200 | 1.240 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 92 | -136 | 2.481 |
| SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 336 | -76 | 1.227 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 319 | -67 | 1.211 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 591 | -305 | 1.517 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 252 | -157 | 1.626 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 522 | -187 | 1.359 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 408 | -179 | 1.437 |
| BrF5 | bromine pentafluoride | 5 | B2 | 535 | 410 | -125 | 1.306 |
| ClF+ | clorine monofluoride cation | 1 | Σ | 870 | 1851 | 981 | 0.470 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 82 | -246 | 3.995 |
| BrOCl | BrOCl | 2 | A' | 560 | 446 | -113 | 1.253 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 390 | -156 | 1.400 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 408 | -91 | 1.222 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 519 | -123 | 1.237 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 184 | -82 | 1.445 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 426 | -164 | 1.386 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 430 | -162 | 1.377 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 192 | -81 | 1.425 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 185 | -76 | 1.413 |
| O3 | Ozone | 3 | B2 | 1042 | 3057 | 2015 | 0.341 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 710 | -236 | 1.332 |
| SiO | Silicon monoxide | 1 | Σ | 1242 | 989 | -253 | 1.255 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1564 | -813 | 1.520 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 185 | -80 | 1.430 |
| N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1376 | -276 | 1.201 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 79 | -126 | 2.596 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 168 | 105 | 0.376 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 399 | -126 | 1.315 |
| SiF | silicon monofluoride | 1 | Σ | 857 | 710 | -148 | 1.208 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 738 | -481 | 1.652 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 421 | 233 | 0.447 |
| Si2 | Silicon diatomic | 1 | Σg | 511 | 372 | -139 | 1.374 |
| ClNO2 | Nitryl chloride | 3 | A1 | 364 | 291 | -73 | 1.251 |
| HCF | Fluoromethylene | 3 | A' | 1189 | 982 | -207 | 1.211 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 675 | -198 | 1.294 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1707 | -468 | 1.274 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1071 | -452 | 1.422 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 337 | -86 | 1.255 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 254 | -101 | 1.399 |
| SF2 | sulfur difluoride | 3 | B2 | 813 | 661 | -152 | 1.230 |
| HPO | HPO | 2 | A' | 1188 | 919 | -269 | 1.293 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 744 | -616 | 1.828 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 418 | -117 | 1.280 |
| HNO | Nitrosyl hydride | 3 | A' | 1501 | 1123 | -378 | 1.337 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 5346 | 4112 | 0.231 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 957 | -448 | 1.468 |
| ClONO2 | Chlorine nitrate | 3 | A' | 809 | 661 | -148 | 1.224 |
| ClONO2 | Chlorine nitrate | 5 | A' | 563 | 391 | -173 | 1.442 |
| PF | phosphorus monofluoride | 1 | Σ | 847 | 698 | -149 | 1.213 |
| PN | Phosphorus mononitride | 1 | Σ | 1337 | 845 | -492 | 1.583 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 887 | -313 | 1.353 |
| BCl | boron monochloride | 1 | Σ | 840 | 637 | -203 | 1.319 |
| GeO | Germanium monoxide | 1 | Σ | 986 | 768 | -217 | 1.283 |
| BrOBr | Bromine oxide | 1 | A1 | 533 | 414 | -119 | 1.288 |
| BrONO | Bromine nitrite | 2 | A' | 836 | 635 | -201 | 1.316 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 551 | -141 | 1.256 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 484 | 227 | 0.530 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 223 | -56 | 1.249 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 410 | 151 | 0.632 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 769 | -237 | 1.308 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 260 | -73 | 1.279 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 553 | -150 | 1.272 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 210 | -84 | 1.397 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 275 | -121 | 1.438 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 337 | -128 | 1.379 |
| C2H4 | Ethylene | 7 | B2g | 940 | 782 | -157 | 1.201 |
| CH2F2 | Methane, difluoro- | 4 | A1 | 529 | 436 | -92 | 1.211 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 594 | -183 | 1.307 |
| CH3SCH3 | Dimethyl sulfide | 15 | B1 | 182 | 152 | -30 | 1.201 |
| CHF3 | Methane, trifluoro- | 6 | E | 507 | 421 | -86 | 1.203 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 299 | 159 | 0.469 |
| CF3Br | Bromotrifluoromethane | 5 | E | 547 | 455 | -92 | 1.203 |
| CF4 | Carbon tetrafluoride | 4 | T2 | 631 | 525 | -106 | 1.202 |
| C2F6 | hexafluoroethane | 6 | A2u | 714 | 591 | -123 | 1.208 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 32 | A" | 227 | 185 | -42 | 1.227 |
| CF2O | Carbonic difluoride | 6 | B2 | 626 | 519 | -107 | 1.206 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 791 | -227 | 1.287 |
| C6H4F2 | 1,4-difluorobenzene | 19 | B2u | 1633 | 1357 | -276 | 1.203 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 557 | -164 | 1.294 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 71 | -260 | 4.673 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 232 | -92 | 1.398 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 69 | -48 | 1.689 |
| C2Cl4 | Tetrachloroethylene | 7 | B2g | 512 | 394 | -118 | 1.300 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 8 | Bg | 763 | 618 | -145 | 1.235 |