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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/LANL2DZ
Calculated values were scaled by 0.9631.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 183 | -44 | 1.240 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 194 | -46 | 1.237 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.674 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 326 | -130 | 1.400 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 274 | -61 | 1.224 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 589 | -169 | 1.286 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 154 | -40 | 1.258 |
| N2O | Nitrous oxide | 2 | Σ | 1285 | 1032 | -253 | 1.245 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 65 | -30 | 1.466 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 279 | -70 | 1.250 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 202 | -55 | 1.272 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 332 | -149 | 1.447 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 383 | -82 | 1.215 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 60 | -40 | 1.653 |
| N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 315 | -110 | 1.349 |
| C3 | carbon trimer | 3 | Πu | 63 | 242 | 179 | 0.262 |
| C5H5- | cylopentadienyl anion | 4 | A2" | 710 | 558 | -152 | 1.273 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 2255 | 927 | 0.589 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 589 | 236 | 0.599 |
| P2 | Phosphorus diatomic | 1 | Σg | 781 | 495 | -286 | 1.577 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 403 | -198 | 1.491 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 235 | -126 | 1.537 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 220 | -45 | 1.203 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 938 | -302 | 1.322 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 437 | -144 | 1.330 |
| ClNO2 | Nitryl chloride | 4 | B1 | 652 | 530 | -122 | 1.230 |
| H2S2 | HSSH | 3 | A | 515 | 391 | -123 | 1.315 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 236 | -100 | 1.426 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 491 | -257 | 1.523 |
| N2F2 | Dinitrogen difluoride, (E)- | 2 | Ag | 1018 | 805 | -213 | 1.265 |
| H3O+ | hydronium | 2 | A1 | 954 | 541 | -414 | 1.765 |
| ClONO2 | Chlorine nitrate | 6 | A' | 434 | 253 | -181 | 1.714 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 532 | -179 | 1.336 |
| ClO | Monochlorine monoxide | 1 | Σ | 854 | 1229 | 375 | 0.695 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 305 | -63 | 1.205 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 833 | -220 | 1.264 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 1075 | 662 | 0.385 |
| OBrO | OBrO | 3 | B2 | 849 | 537 | -312 | 1.581 |
| GeH2 | germylene | 1 | A1 | 1856 | 939 | -917 | 1.977 |
| H2OH2O | water dimer | 8 | A' | 103 | 202 | 99 | 0.509 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 18 | -33 | 2.784 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 1337 | 675 | 0.495 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 601 | 286 | 0.524 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 229 | -132 | 1.578 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 212 | -135 | 1.635 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 1008 | -261 | 1.259 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 348 | -196 | 1.563 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 587 | -298 | 1.508 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 336 | -217 | 1.647 |
| H2CCCCH2 | Butatriene | 16 | B3g | 330 | 273 | -57 | 1.207 |
| CH3CO | Acetyl radical | 3 | A' | 1875 | 2572 | 697 | 0.729 |
| CF | Fluoromethylidyne | 1 | Σ | 1308 | 1024 | -284 | 1.277 |
| CCl | carbon monochloride | 1 | Σ | 877 | 680 | -197 | 1.289 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 976 | -199 | 1.204 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 262 | -98 | 1.374 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 614 | -202 | 1.329 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 131 | -43 | 1.331 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 263 | -116 | 1.441 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 350 | -208 | 1.593 |
| HNO3 | Nitric acid | 8 | A" | 762 | 614 | -148 | 1.242 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 312 | -180 | 1.575 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 93 | -101 | 2.092 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 394 | -110 | 1.279 |
| O2 | Oxygen diatomic | 1 | Σg | 1580 | 926 | -654 | 1.707 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 519 | -1387 | 3.670 |
| HNO2 | Nitrous acid | 2 | A' | 1700 | 1318 | -382 | 1.290 |
| F2O | Difluorine monoxide | 1 | A1 | 928 | 763 | -165 | 1.217 |
| PF3 | Phosphorus trifluoride | 1 | A1 | 892 | 733 | -159 | 1.217 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 660 | -232 | 1.351 |
| SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 663 | -202 | 1.304 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 520 | -303 | 1.582 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 341 | -210 | 1.616 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1535 | -309 | 1.201 |
| FNO3 | Fluorine nitrate | 5 | A' | 633 | 422 | -211 | 1.501 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 194 | -109 | 1.563 |
| FNO3 | Fluorine nitrate | 9 | A" | 152 | 97 | -55 | 1.569 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 158 | -123 | 1.781 |
| ClF | Chlorine monofluoride | 1 | Σ | 783 | 629 | -154 | 1.245 |
| ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 226 | -303 | 2.343 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 230 | -66 | 1.290 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 213 | -195 | 1.913 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 384 | -202 | 1.525 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 210 | -152 | 1.727 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 792 | -241 | 1.304 |
| C2H3N3 | 1H-1,2,4-Triazole | 14 | A" | 990 | 771 | -219 | 1.284 |
| CH2N4 | 1H-Tetrazole | 12 | A" | 906 | 750 | -156 | 1.208 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 341 | -80 | 1.235 |
| CH2NN | diazomethane | 6 | B1 | 406 | 83 | -323 | 4.880 |
| COFCl | Carbonic chloride fluoride | 2 | A' | 1095 | 878 | -217 | 1.248 |
| CF2O | Carbonic difluoride | 3 | A1 | 584 | 478 | -106 | 1.220 |
| C5H12 | Propane, 2,2-dimethyl- | 4 | A2 | 198 | 148 | -50 | 1.341 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 754 | -230 | 1.304 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 586 | -159 | 1.272 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 931 | -297 | 1.319 |
| C6H10 | 1,5-Hexadiene | 20 | Au | 649 | 538 | -111 | 1.205 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 309 | -203 | 1.657 |
| C3H8O2S | (Methylsulphonyl)ethane | 28 | ?a | 519 | 395 | -124 | 1.315 |
| C3H8O2S | (Methylsulphonyl)ethane | 30 | ?a | 384 | 309 | -75 | 1.242 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 615 | -143 | 1.233 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 521 | -136 | 1.261 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 243 | -65 | 1.268 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 241 | -85 | 1.354 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 180 | -82 | 1.458 |
| CHONH2 | formamide | 12 | A" | 289 | 470 | 181 | 0.615 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 222 | -54 | 1.242 |
| CBr2F2 | Methane, dibromodifluoro- | 6 | B1 | 1153 | 947 | -206 | 1.218 |
| CF3Br | Bromotrifluoromethane | 2 | A1 | 760 | 625 | -135 | 1.216 |
| CF3Cl | Methane, chlorotrifluoro- | 5 | E | 563 | 467 | -96 | 1.206 |
| CF4 | Carbon tetrafluoride | 1 | A1 | 909 | 751 | -158 | 1.211 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 512 | -120 | 1.235 |
| CH3COOCH3 | methyl acetate | 17 | A' | 303 | 252 | -51 | 1.202 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 235 | -51 | 1.220 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 72 | -65 | 1.902 |
| C4H9N | Pyrrolidine | 19 | A' | 299 | 237 | -62 | 1.264 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 47 | -18 | 1.392 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 224 | -64 | 1.283 |
| C2Cl4 | Tetrachloroethylene | 2 | Ag | 447 | 371 | -76 | 1.206 |
| C5H8 | Bicyclo[2.1.0]pentane | 33 | A" | 276 | 228 | -48 | 1.211 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 24 | Bg | 217 | 180 | -37 | 1.208 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 145 | -51 | 1.352 |
| FCN | Cyanogen fluoride | 2 | Σ | 1060 | 870 | -190 | 1.218 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 103 | -68 | 1.654 |
| C2H | Ethynyl radical | 3 | Π | 372 | 812 | 440 | 0.458 |
| CF2 | Difluoromethylene | 1 | A1 | 1225 | 1009 | -216 | 1.214 |
| CF3 | Trifluoromethyl radical | 4 | E | 509 | 419 | -89 | 1.213 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 522 | -251 | 1.481 |
| HCO | Formyl radical | 1 | A' | 2434 | 3399 | 964 | 0.716 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 846 | -290 | 1.343 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 121 | -143 | 2.186 |
| ClNO | Nitrosyl chloride | 2 | A' | 596 | 486 | -110 | 1.227 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 223 | -162 | 1.728 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3268 | -470 | 1.144 |
| NF2 | Difluoroamino radical | 3 | B2 | 942 | 1345 | 402 | 0.701 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 301 | -72 | 1.239 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 383 | -135 | 1.352 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 842 | -223 | 1.265 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 356 | -113 | 1.318 |
| NH3 | Ammonia | 2 | A1 | 950 | 642 | -308 | 1.480 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 933 | -203 | 1.218 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 368 | -180 | 1.488 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 330 | -176 | 1.532 |
| N2 | Nitrogen diatomic | 1 | Σg | 2359 | 1765 | -594 | 1.337 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 435 | -125 | 1.286 |
| HNO2 | Nitrous acid | 5 | A' | 596 | 476 | -120 | 1.251 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 507 | -140 | 1.277 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 380 | -112 | 1.293 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 357 | -175 | 1.492 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 372 | -103 | 1.276 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 654 | -146 | 1.223 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 323 | -66 | 1.203 |
| AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 595 | -139 | 1.235 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 672 | 220 | 0.673 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1146 | -340 | 1.296 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 311 | -207 | 1.666 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 238 | -152 | 1.641 |
| FNO | Nitrosyl fluoride | 3 | A' | 520 | 404 | -116 | 1.287 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 263 | -106 | 1.403 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 170 | -67 | 1.394 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 180 | -148 | 1.820 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 357 | -109 | 1.305 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 171 | -73 | 1.427 |
| NCl3 | nitrogen trichloride | 1 | A1 | 538 | 425 | -113 | 1.265 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 281 | -114 | 1.404 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 308 | -139 | 1.452 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 559 | -551 | 1.986 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2630 | 1012 | 0.615 |
| N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 504 | -153 | 1.304 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 120 | -145 | 2.214 |
| N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 330 | -84 | 1.253 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 145 | -63 | 1.439 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 408 | -127 | 1.311 |
| AsO | Arsenic monoxide | 1 | Σ | 967 | 785 | -182 | 1.231 |
| NS+ | nitrogen sulfide cation | 1 | Σ | 1415 | 806 | -609 | 1.755 |
| N2H4 | Hydrazine | 12 | B | 966 | 799 | -167 | 1.209 |
| CF2O | Carbonic difluoride | 4 | B1 | 774 | 638 | -136 | 1.213 |
| CF2O | Carbonic difluoride | 5 | B2 | 1249 | 991 | -258 | 1.261 |
| C2H3NO3 | Oxamic acid | 12 | A' | 687 | 553 | -134 | 1.242 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 63 | -99 | 2.581 |
| C3H6O | Oxetane | 8 | A1 | 908 | 727 | -181 | 1.250 |
| C3H6O | Oxetane | 18 | B1 | 90 | 43 | -46 | 2.069 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 111 | 50 | 0.548 |
| ClCN | chlorocyanogen | 2 | Σ | 744 | 608 | -136 | 1.223 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 277 | 140 | 0.494 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 258 | -93 | 1.361 |
| C3H8O2S | (Methylsulphonyl)ethane | 24 | ?a | 1060 | 826 | -234 | 1.284 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 187 | -70 | 1.376 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 223 | -51 | 1.229 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 420 | -134 | 1.319 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 137 | -30 | 1.221 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 134 | -59 | 1.436 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 85 | -169 | 2.998 |
| C3H3NO | Isoxazole | 7 | A' | 1373 | 1122 | -251 | 1.224 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 146 | -47 | 1.323 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 70 | -23 | 1.326 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 345 | -151 | 1.438 |
| C2H4O | Ethylene oxide | 15 | B2 | 892 | 665 | -227 | 1.342 |
| CH3COCl | Acetyl Chloride | 9 | A' | 445 | 365 | -80 | 1.218 |
| CCl2O | Phosgene | 2 | A1 | 567 | 460 | -107 | 1.233 |
| CHF2Cl | difluorochloromethane | 5 | A' | 596 | 496 | -100 | 1.202 |
| CBr2F2 | Methane, dibromodifluoro- | 2 | A1 | 623 | 510 | -113 | 1.221 |
| CF4 | Carbon tetrafluoride | 2 | E | 435 | 355 | -80 | 1.225 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 37 | -73 | 2.977 |
| C10H8 | naphthalene | 27 | B2g | 770 | 565 | -205 | 1.363 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 81 | -28 | 1.342 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 399 | -340 | 1.853 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 528 | -316 | 1.598 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -1211 | -1805 | -0.491 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1156 | -261 | 1.225 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 354 | -118 | 1.334 |
| F3PO | Phosphoryl fluoride | 4 | E | 991 | 768 | -223 | 1.291 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 331 | -151 | 1.457 |
| BF | Boron monofluoride | 1 | Σ | 1402 | 1090 | -312 | 1.286 |
| N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 288 | -76 | 1.263 |
| HPO | HPO | 3 | A' | 986 | 781 | -205 | 1.262 |
| BrF+ | bromine fluoride cation | 1 | Σ | 750 | 1630 | 880 | 0.460 |
| PO- | phosphorus monoxide anion | 1 | Σ | 1000 | 833 | -167 | 1.201 |
| ClONO2 | Chlorine nitrate | 4 | A' | 780 | 621 | -159 | 1.255 |
| N2H2 | trans-diazine | 3 | Ag | 1529 | 1236 | -293 | 1.237 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 630 | -131 | 1.209 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 459 | -118 | 1.257 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 433 | 232 | 0.465 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 292 | -88 | 1.301 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 457 | -269 | 1.588 |
| H2OH2O | water dimer | 11 | A" | 108 | 177 | 69 | 0.610 |
| CF2 | Difluoromethylene | 2 | A1 | 667 | 540 | -127 | 1.235 |
| CF2 | Difluoromethylene | 3 | B2 | 1114 | 904 | -210 | 1.233 |
| SF6 | Sulfur Hexafluoride | 3 | T1u | 948 | 730 | -218 | 1.298 |
| COHCl | Formyl chloride | 4 | A' | 739 | 615 | -124 | 1.201 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 85 | -273 | 4.191 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 567 | -281 | 1.495 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 226 | -162 | 1.720 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 314 | -225 | 1.717 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1154 | -348 | 1.301 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 288 | -210 | 1.731 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 357 | -173 | 1.484 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 168 | -65 | 1.384 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 199 | -74 | 1.370 |
| BF3 | Borane, trifluoro- | 4 | E' | 480 | 397 | -83 | 1.210 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 330 | -81 | 1.246 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 423 | -152 | 1.360 |
| PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 828 | -196 | 1.237 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 370 | -150 | 1.405 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3689 | -449 | 1.122 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 320 | -102 | 1.318 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1145 | -307 | 1.268 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 627 | -255 | 1.406 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 219 | -125 | 1.573 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 311 | -144 | 1.464 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 192 | -60 | 1.315 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 142 | -56 | 1.392 |
| HN3 | hydrogen azide | 6 | A" | 607 | 457 | -150 | 1.327 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 361 | -100 | 1.278 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 360 | -127 | 1.351 |
| PF3 | Phosphorus trifluoride | 3 | E | 860 | 713 | -147 | 1.206 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 263 | -81 | 1.307 |
| SF4 | Sulfur tetrafluoride | 2 | A1 | 558 | 464 | -94 | 1.204 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 254 | -99 | 1.389 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 211 | -57 | 1.270 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 306 | -66 | 1.216 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 370 | -192 | 1.521 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 50 | -216 | 5.341 |
| FNO | Nitrosyl fluoride | 2 | A' | 766 | 622 | -144 | 1.232 |
| FNO3 | Fluorine nitrate | 6 | A' | 455 | 286 | -169 | 1.594 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 480 | -203 | 1.423 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 222 | -90 | 1.404 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 288 | -127 | 1.440 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 591 | -161 | 1.271 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 228 | -214 | 1.936 |
| Cl2O | Dichlorine monoxide | 1 | A1 | 639 | 484 | -155 | 1.320 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 410 | -167 | 1.408 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 108 | -110 | 2.025 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 151 | -131 | 1.867 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 208 | -180 | 1.865 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1182 | -252 | 1.213 |
| N2O | Nitrous oxide | 3 | Π | 589 | 453 | -136 | 1.299 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 140 | -62 | 1.440 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 239 | -94 | 1.395 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 134 | -53 | 1.392 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 349 | -75 | 1.217 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 243 | -127 | 1.524 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 223 | -76 | 1.340 |
| NO | Nitric oxide | 1 | Σ | 1904 | 4468 | 2564 | 0.426 |
| N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 355 | -125 | 1.351 |
| N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 440 | -187 | 1.425 |
| FO | Oxygen monofluoride | 1 | Σ | 1053 | 2264 | 1211 | 0.465 |
| C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 423 | -202 | 1.478 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 295 | -172 | 1.581 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 270 | -115 | 1.427 |
| SiS | silicon monosulfide | 1 | Σ | 750 | 610 | -139 | 1.228 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 202 | -79 | 1.393 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 327 | -81 | 1.247 |
| H2S2 | HSSH | 4 | A | 417 | 304 | -113 | 1.372 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 434 | -88 | 1.202 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 400 | -82 | 1.204 |
| N2F2 | Dinitrogen difluoride, (E)- | 3 | Ag | 603 | 476 | -127 | 1.268 |
| N2F2 | Dinitrogen difluoride, (E)- | 5 | Bu | 991 | 825 | -166 | 1.202 |
| SF2 | sulfur difluoride | 1 | A1 | 839 | 674 | -165 | 1.245 |
| AlF2Cl | Aluminum chloride difluoride | 6 | B2 | 200 | 165 | -35 | 1.209 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 520 | -113 | 1.217 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 692 | -288 | 1.415 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 177 | -97 | 1.546 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 89 | -35 | 1.396 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 2789 | 847 | 0.696 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 3425 | 1982 | 0.421 |
| GeH2 | germylene | 2 | A1 | 916 | 1818 | 902 | 0.504 |
| H2OH2O | water dimer | 7 | A' | 143 | 209 | 66 | 0.684 |
| BrONO | Bromine nitrite | 4 | A' | 391 | 273 | -118 | 1.434 |
| BrONO | Bromine nitrite | 6 | A" | 150 | 124 | -26 | 1.205 |
| COFCl | Carbonic chloride fluoride | 3 | A' | 776 | 623 | -153 | 1.246 |
| CF2O | Carbonic difluoride | 2 | A1 | 965 | 789 | -176 | 1.223 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 505 | -109 | 1.216 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 103 | -137 | 2.329 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3457 | 857 | 0.752 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 252 | -76 | 1.300 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 624 | -191 | 1.306 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 73 | -29 | 1.401 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 144 | -120 | 1.837 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 455 | -302 | 1.665 |
| C3H8O2S | (Methylsulphonyl)ethane | 27 | ?a | 674 | 548 | -126 | 1.231 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 336 | -155 | 1.463 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 384 | -125 | 1.324 |
| CO | Carbon monoxide | 1 | Σ | 2170 | 1801 | -368 | 1.205 |
| C6H10 | 2-Hexyne | 25 | A' | 115 | 89 | -26 | 1.289 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 805 | -184 | 1.228 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 139 | -31 | 1.219 |
| BeO | beryllium oxide | 1 | Σ | 1457 | 1199 | -258 | 1.215 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 603 | -127 | 1.210 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 102 | -86 | 1.850 |
| CH3OCHO | methyl formate | 12 | A' | 318 | 263 | -55 | 1.211 |
| C5H12 | Pentane | 23 | A2 | 131 | 93 | -38 | 1.410 |
| C4H4N2 | Succinonitrile | 17 | Bg | 387 | 319 | -68 | 1.215 |
| C2F4 | Tetrafluoroethylene | 6 | B1u | 558 | 463 | -95 | 1.205 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 203 | -54 | 1.266 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 162 | 49 | 0.696 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 323 | 123 | 0.620 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 303 | -79 | 1.261 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 822 | -191 | 1.233 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 931 | -264 | 1.284 |
| CH2CF2 | Ethene, 1,1-difluoro- | 5 | A1 | 550 | 458 | -92 | 1.201 |
| CCl2O | Phosgene | 5 | B2 | 849 | 698 | -151 | 1.216 |
| N(CH3)3 | Trimethylamine | 11 | A2 | 255 | 209 | -45 | 1.217 |
| CF2Cl2 | difluorodichloromethane | 2 | A1 | 667 | 550 | -117 | 1.213 |
| CF3Cl | Methane, chlorotrifluoro- | 2 | A1 | 781 | 645 | -136 | 1.211 |
| C2F6 | hexafluoroethane | 11 | Eu | 523 | 433 | -89 | 1.206 |
| C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 199 | -42 | 1.212 |
| SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 513 | -129 | 1.251 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 372 | -244 | 1.656 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 328 | -197 | 1.601 |
| HCO | Formyl radical | 2 | A' | 1868 | 2298 | 430 | 0.813 |
| ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1478 | -322 | 1.218 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 909 | -242 | 1.266 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 388 | -145 | 1.373 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 580 | -252 | 1.434 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 193 | -94 | 1.487 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 183 | -101 | 1.549 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 45 | -326 | 8.187 |
| HNO2 | Nitrous acid | 4 | A' | 790 | 652 | -138 | 1.212 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 899 | -251 | 1.279 |
| NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 830 | -202 | 1.243 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 92 | -136 | 2.465 |
| SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 341 | -71 | 1.207 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 319 | -67 | 1.210 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 611 | -285 | 1.467 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 247 | -162 | 1.653 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 521 | -188 | 1.362 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 415 | -172 | 1.415 |
| BrF5 | bromine pentafluoride | 5 | B2 | 535 | 419 | -116 | 1.276 |
| ClF+ | clorine monofluoride cation | 1 | Σ | 870 | 1805 | 935 | 0.482 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 73 | -255 | 4.511 |
| BrOCl | BrOCl | 2 | A' | 560 | 440 | -119 | 1.271 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 382 | -164 | 1.431 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 522 | -120 | 1.230 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 187 | -79 | 1.422 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 438 | -152 | 1.346 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 437 | -155 | 1.354 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 197 | -76 | 1.389 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 190 | -71 | 1.371 |
| O3 | Ozone | 3 | B2 | 1042 | 3047 | 2005 | 0.342 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 715 | -230 | 1.322 |
| SiO | Silicon monoxide | 1 | Σ | 1242 | 981 | -261 | 1.266 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1560 | -817 | 1.524 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 184 | -81 | 1.437 |
| N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1372 | -280 | 1.204 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 80 | -125 | 2.573 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 167 | 104 | 0.377 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 395 | -130 | 1.329 |
| SiF | silicon monofluoride | 1 | Σ | 857 | 710 | -148 | 1.208 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 711 | -508 | 1.714 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 417 | 229 | 0.451 |
| Si2 | Silicon diatomic | 1 | Σg | 511 | 409 | -102 | 1.249 |
| ClNO2 | Nitryl chloride | 3 | A1 | 364 | 287 | -77 | 1.269 |
| HCF | Fluoromethylene | 3 | A' | 1189 | 979 | -210 | 1.214 |
| TiO2 | Titanium dioxide | 1 | A1 | 965 | 803 | -162 | 1.202 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 661 | -212 | 1.321 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1735 | -440 | 1.254 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1068 | -455 | 1.426 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 336 | -87 | 1.258 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 252 | -103 | 1.407 |
| SF2 | sulfur difluoride | 3 | B2 | 813 | 664 | -149 | 1.225 |
| HPO | HPO | 2 | A' | 1188 | 908 | -281 | 1.309 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 760 | -600 | 1.790 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 430 | -106 | 1.246 |
| HNO | Nitrosyl hydride | 3 | A' | 1501 | 1120 | -380 | 1.340 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 4008 | 2774 | 0.308 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 908 | -497 | 1.547 |
| ClONO2 | Chlorine nitrate | 3 | A' | 809 | 663 | -147 | 1.221 |
| ClONO2 | Chlorine nitrate | 5 | A' | 563 | 387 | -176 | 1.455 |
| PF | phosphorus monofluoride | 1 | Σ | 847 | 685 | -162 | 1.237 |
| PN | Phosphorus mononitride | 1 | Σ | 1337 | 787 | -550 | 1.699 |
| BCl | boron monochloride | 1 | Σ | 840 | 652 | -189 | 1.289 |
| GeO | Germanium monoxide | 1 | Σ | 986 | 781 | -204 | 1.261 |
| BrOBr | Bromine oxide | 1 | A1 | 533 | 398 | -135 | 1.338 |
| H2OH2O | water dimer | 10 | A" | 523 | 759 | 236 | 0.689 |
| H2OH2O | water dimer | 12 | A" | 88 | 135 | 47 | 0.653 |
| BrONO | Bromine nitrite | 2 | A' | 836 | 629 | -207 | 1.329 |
| CF2O | Carbonic difluoride | 6 | B2 | 626 | 518 | -108 | 1.208 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 789 | -229 | 1.290 |
| C6H4F2 | 1,4-difluorobenzene | 19 | B2u | 1633 | 1355 | -278 | 1.206 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 556 | -165 | 1.296 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 71 | -260 | 4.676 |
| COBr2 | Carbonic dibromide | 2 | A1 | 425 | 351 | -74 | 1.210 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 233 | -91 | 1.393 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 69 | -48 | 1.703 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 550 | -142 | 1.258 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 499 | 242 | 0.514 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 228 | -51 | 1.222 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 410 | 151 | 0.632 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 772 | -234 | 1.302 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 265 | -68 | 1.258 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 572 | -131 | 1.228 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 217 | -77 | 1.357 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 275 | -121 | 1.440 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 335 | -130 | 1.388 |
| C2H4 | Ethylene | 7 | B2g | 940 | 782 | -157 | 1.201 |
| CH2F2 | Methane, difluoro- | 4 | A1 | 529 | 436 | -93 | 1.213 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 588 | -189 | 1.322 |
| CHF3 | Methane, trifluoro- | 3 | A1 | 700 | 583 | -117 | 1.201 |
| CHF3 | Methane, trifluoro- | 6 | E | 507 | 420 | -87 | 1.206 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 291 | 151 | 0.482 |
| CF3Br | Bromotrifluoromethane | 5 | E | 547 | 454 | -93 | 1.206 |
| CF4 | Carbon tetrafluoride | 4 | T2 | 631 | 524 | -107 | 1.205 |
| C2F6 | hexafluoroethane | 6 | A2u | 714 | 590 | -124 | 1.211 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 32 | A" | 227 | 185 | -42 | 1.229 |