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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/CEP-31G
Calculated values were scaled by 0.9663.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 161 | 48 | 0.700 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 401 | 142 | 0.646 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 520 | -137 | 1.263 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 319 | 119 | 0.628 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 49 | -28 | 1.562 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 741 | -265 | 1.357 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 286 | -96 | 1.337 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 234 | -74 | 1.319 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 250 | -83 | 1.332 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 764 | -249 | 1.327 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 566 | -137 | 1.243 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 319 | -177 | 1.557 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 203 | -91 | 1.447 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 227 | -99 | 1.435 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1031 | -238 | 1.231 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 261 | -135 | 1.516 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 155 | -107 | 1.687 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 317 | -148 | 1.466 |
| C6H6 | Benzene | 8 | B2g | 703 | 571 | -132 | 1.231 |
| C2H4 | Ethylene | 7 | B2g | 940 | 736 | -203 | 1.276 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 927 | -268 | 1.289 |
| CH3CCH | propyne | 10 | E | 328 | 229 | -99 | 1.434 |
| CH2F2 | Methane, difluoro- | 4 | A1 | 529 | 439 | -89 | 1.203 |
| CHONH2 | formamide | 12 | A" | 289 | 439 | 151 | 0.657 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 555 | -221 | 1.398 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 536 | -120 | 1.224 |
| CS2 | Carbon disulfide | 3 | Πu | 397 | 305 | -92 | 1.301 |
| CH3SCH3 | Dimethyl sulfide | 7 | A1 | 282 | 233 | -49 | 1.212 |
| CH3SCH3 | Dimethyl sulfide | 15 | B1 | 182 | 148 | -34 | 1.230 |
| C2H4O | Ethylene oxide | 15 | B2 | 892 | 677 | -215 | 1.318 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 223 | -53 | 1.239 |
| CH2CF2 | Ethene, 1,1-difluoro- | 5 | A1 | 550 | 456 | -94 | 1.207 |
| CH2CF2 | Ethene, 1,1-difluoro- | 8 | B1 | 611 | 477 | -134 | 1.280 |
| CH3NO2 | Methane, nitro- | 11 | A" | 1583 | 3110 | 1527 | 0.509 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 301 | 161 | 0.465 |
| CBr2F2 | Methane, dibromodifluoro- | 6 | B1 | 1153 | 951 | -202 | 1.212 |
| CF3Br | Bromotrifluoromethane | 2 | A1 | 760 | 631 | -129 | 1.204 |
| CF3Cl | Methane, chlorotrifluoro- | 5 | E | 563 | 467 | -96 | 1.205 |
| CF4 | Carbon tetrafluoride | 1 | A1 | 909 | 749 | -160 | 1.214 |
| CF4 | Carbon tetrafluoride | 2 | E | 435 | 360 | -75 | 1.208 |
| CF4 | Carbon tetrafluoride | 4 | T2 | 631 | 523 | -108 | 1.206 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 56 | -12 | 1.225 |
| C2F6 | hexafluoroethane | 6 | A2u | 714 | 589 | -125 | 1.211 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 507 | -125 | 1.247 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 328 | -67 | 1.205 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 59 | -51 | 1.869 |
| C10H8 | naphthalene | 27 | B2g | 770 | 454 | -316 | 1.697 |
| C10H8 | naphthalene | 28 | B2g | 461 | 125 | -336 | 3.678 |
| C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 633 | -161 | 1.253 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 88 | -21 | 1.233 |
| CHCCH2CH3 | 1-Butyne | 15 | A' | 197 | 148 | -48 | 1.327 |
| CHCCH2CH3 | 1-Butyne | 23 | A" | 344 | 282 | -62 | 1.220 |
| CHCCH2CH3 | 1-Butyne | 24 | A" | 213 | 173 | -40 | 1.233 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 416 | -138 | 1.331 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 99 | -89 | 1.898 |
| C6H5Cl | chlorobenzene | 18 | B1 | 685 | 565 | -120 | 1.212 |
| C5H12 | Pentane | 23 | A2 | 131 | 98 | -33 | 1.332 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 131 | -36 | 1.272 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 225 | -61 | 1.274 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 62 | -75 | 2.203 |
| C4H4N2 | Succinonitrile | 17 | Bg | 387 | 301 | -86 | 1.286 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 150 | -43 | 1.289 |
| C2F4 | Tetrafluoroethylene | 6 | B1u | 558 | 464 | -94 | 1.202 |
| C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 375 | -133 | 1.356 |
| C4H9N | Pyrrolidine | 19 | A' | 299 | 237 | -62 | 1.262 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 228 | -60 | 1.265 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 536 | -131 | 1.244 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 88 | -22 | 1.250 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 128 | -126 | 1.984 |
| C5H8 | Bicyclo[2.1.0]pentane | 33 | A" | 276 | 218 | -58 | 1.268 |
| C3H3NO | Isoxazole | 7 | A' | 1373 | 1121 | -252 | 1.224 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 790 | -243 | 1.307 |
| C2H3N3 | 1H-1,2,4-Triazole | 14 | A" | 990 | 814 | -176 | 1.217 |
| CH2N4 | 1H-Tetrazole | 12 | A" | 906 | 744 | -162 | 1.218 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 139 | -54 | 1.392 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 346 | -75 | 1.216 |
| COFCl | Carbonic chloride fluoride | 2 | A' | 1095 | 893 | -202 | 1.226 |
| COFCl | Carbonic chloride fluoride | 3 | A' | 776 | 633 | -143 | 1.225 |
| COFCl | Carbonic chloride fluoride | 6 | A" | 667 | 546 | -121 | 1.221 |
| CF2O | Carbonic difluoride | 2 | A1 | 965 | 785 | -180 | 1.230 |
| CF2O | Carbonic difluoride | 3 | A1 | 584 | 480 | -104 | 1.216 |
| CF2O | Carbonic difluoride | 4 | B1 | 774 | 622 | -152 | 1.244 |
| CF2O | Carbonic difluoride | 5 | B2 | 1249 | 1010 | -239 | 1.237 |
| CF2O | Carbonic difluoride | 6 | B2 | 626 | 516 | -110 | 1.213 |
| HOCN | cyanic acid | 4 | A' | 1082 | 901 | -181 | 1.200 |
| HOCN | cyanic acid | 5 | A' | 460 | 368 | -92 | 1.250 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 503 | -111 | 1.220 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 103 | -137 | 2.340 |
| C4H2 | Diacetylene | 7 | Πg | 482 | 127 | -355 | 3.797 |
| C2N2 | Cyanogen | 3 | Σu | 2158 | 1777 | -381 | 1.214 |
| C6H5F | Fluorobenzene | 18 | B1 | 685 | 553 | -132 | 1.240 |
| CH2CCH2 | allene | 11 | E | 355 | 294 | -61 | 1.207 |
| CH2CO | Ketene | 6 | B1 | 528 | 406 | -122 | 1.300 |
| OCS | Carbonyl sulfide | 3 | Π | 520 | 420 | -100 | 1.239 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3478 | 878 | 0.747 |
| C2H3NO3 | Oxamic acid | 12 | A' | 687 | 553 | -134 | 1.243 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 247 | -81 | 1.326 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 735 | -249 | 1.339 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 615 | -200 | 1.325 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 581 | -164 | 1.283 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 59 | -103 | 2.752 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 796 | -222 | 1.278 |
| C3H6O | Oxetane | 8 | A1 | 908 | 734 | -174 | 1.237 |
| C3H6O | Oxetane | 18 | B1 | 90 | 42 | -48 | 2.145 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 937 | -291 | 1.310 |
| C3O2 | Carbon suboxide | 6 | Πu | 550 | 422 | -128 | 1.303 |
| ClCN | chlorocyanogen | 3 | Π | 378 | 310 | -68 | 1.220 |
| C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 524 | -168 | 1.321 |
| C6H4F2 | 1,4-difluorobenzene | 19 | B2u | 1633 | 1357 | -276 | 1.203 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 273 | 136 | 0.503 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 76 | -26 | 1.344 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 560 | -161 | 1.287 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 59 | -272 | 5.579 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 258 | -93 | 1.361 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 129 | -135 | 2.040 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 454 | -303 | 1.668 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 319 | -193 | 1.607 |
| C3H8O2S | (Methylsulphonyl)ethane | 24 | ?a | 1060 | 785 | -275 | 1.350 |
| C3H8O2S | (Methylsulphonyl)ethane | 27 | ?a | 674 | 543 | -131 | 1.242 |
| C3H8O2S | (Methylsulphonyl)ethane | 28 | ?a | 519 | 374 | -145 | 1.388 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 316 | -175 | 1.554 |
| C3H8O2S | (Methylsulphonyl)ethane | 30 | ?a | 384 | 294 | -90 | 1.306 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 225 | -99 | 1.438 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 186 | -71 | 1.385 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 176 | -51 | 1.293 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 415 | -94 | 1.228 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 194 | -46 | 1.234 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 69 | -48 | 1.705 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 220 | -54 | 1.246 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 42 | -66 | 2.546 |
| C6H8 | 1,4-Cyclohexadiene | 23 | B2g | 403 | 328 | -75 | 1.230 |
| CO | Carbon monoxide | 1 | Σ | 2170 | 1786 | -384 | 1.215 |
| C6H10 | 2-Hexyne | 25 | A' | 115 | 87 | -28 | 1.321 |
| C6H10 | 2-Hexyne | 38 | A" | 392 | 211 | -181 | 1.861 |
| C6H10 | 2-Hexyne | 39 | A" | 238 | 195 | -43 | 1.221 |
| C6H10 | 2-Hexyne | 40 | A" | 220 | 155 | -65 | 1.416 |
| C6H10 | 2-Hexyne | 41 | A" | 88 | 52 | -36 | 1.686 |
| C4H2N2 | Fumaronitrile | 18 | Bu | 148 | 123 | -25 | 1.201 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 794 | -195 | 1.245 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 137 | -33 | 1.239 |
| BeO | beryllium oxide | 1 | Σ | 1457 | 1198 | -259 | 1.216 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 159 | -36 | 1.227 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 512 | 255 | 0.501 |
| SiF2 | Silicon difluoride | 1 | A1 | 855 | 692 | -163 | 1.236 |
| SiF2 | Silicon difluoride | 2 | A1 | 345 | 280 | -65 | 1.230 |
| SiF2 | Silicon difluoride | 3 | B2 | 870 | 706 | -164 | 1.233 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 205 | -73 | 1.358 |
| FCN | Cyanogen fluoride | 2 | Σ | 1060 | 860 | -200 | 1.232 |
| FCN | Cyanogen fluoride | 3 | Π | 451 | 350 | -101 | 1.289 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.681 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 324 | -132 | 1.410 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 116 | -55 | 1.470 |
| Si2H6 | disilane | 4 | A1u | 131 | 107 | -24 | 1.219 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 278 | -58 | 1.208 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 618 | -140 | 1.227 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 153 | -41 | 1.269 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 234 | -127 | 1.540 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 191 | 62 | 0.677 |
| C2H | Ethynyl radical | 3 | Π | 372 | 779 | 408 | 0.477 |
| CF2 | Difluoromethylene | 1 | A1 | 1225 | 1009 | -216 | 1.214 |
| CF2 | Difluoromethylene | 2 | A1 | 667 | 547 | -120 | 1.220 |
| CF2 | Difluoromethylene | 3 | B2 | 1114 | 906 | -208 | 1.230 |
| CH3 | Methyl radical | 2 | A2" | 606 | 460 | -146 | 1.317 |
| CF3 | Trifluoromethyl radical | 4 | E | 509 | 423 | -85 | 1.201 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 503 | -270 | 1.537 |
| SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 493 | -149 | 1.303 |
| SF6 | Sulfur Hexafluoride | 3 | T1u | 948 | 733 | -214 | 1.292 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 357 | -259 | 1.725 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 310 | -215 | 1.695 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 207 | -140 | 1.680 |
| HCO | Formyl radical | 1 | A' | 2434 | 3534 | 1099 | 0.689 |
| HCO | Formyl radical | 2 | A' | 1868 | 2282 | 413 | 0.819 |
| HCO | Formyl radical | 3 | A' | 1081 | 877 | -204 | 1.232 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 849 | -287 | 1.338 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 136 | -128 | 1.938 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 99 | -259 | 3.602 |
| ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1481 | -319 | 1.215 |
| ClNO | Nitrosyl chloride | 2 | A' | 596 | 469 | -127 | 1.270 |
| ClNO | Nitrosyl chloride | 3 | A' | 332 | 258 | -74 | 1.285 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 976 | -293 | 1.301 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 546 | -302 | 1.552 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 322 | -222 | 1.690 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 201 | -184 | 1.920 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 208 | -180 | 1.870 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 559 | -326 | 1.582 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 299 | -240 | 1.801 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1111 | -391 | 1.352 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 311 | -242 | 1.777 |
| HCCF | Fluoroacetylene | 5 | Π | 367 | 239 | -128 | 1.533 |
| CH3CO | Acetyl radical | 3 | A' | 1875 | 2652 | 777 | 0.707 |
| NF2 | Difluoroamino radical | 3 | B2 | 942 | 1365 | 423 | 0.690 |
| CF | Fluoromethylidyne | 1 | Σ | 1308 | 1019 | -289 | 1.284 |
| CCl | carbon monochloride | 1 | Σ | 877 | 719 | -158 | 1.220 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 432 | -95 | 1.220 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 155 | -33 | 1.213 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 487 | -103 | 1.211 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 260 | -100 | 1.386 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 295 | -77 | 1.262 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 919 | -232 | 1.252 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 375 | -143 | 1.381 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 823 | -242 | 1.294 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 277 | -221 | 1.796 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 329 | -201 | 1.609 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 399 | -157 | 1.393 |
| AlCl3 | Aluminum trichloride | 4 | E' | 150 | 125 | -25 | 1.204 |
| KCl | Potassium Chloride | 1 | Σ | 281 | 232 | -49 | 1.214 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | -106 | -423 | -3.008 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 149 | -84 | 1.563 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 217 | -56 | 1.259 |
| NaBr | Sodium Bromide | 1 | Σ | 302 | 244 | -58 | 1.238 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 575 | -241 | 1.419 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 409 | -166 | 1.405 |
| PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 792 | -232 | 1.294 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 375 | -158 | 1.422 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 111 | -63 | 1.574 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 358 | -162 | 1.453 |
| NH3 | Ammonia | 2 | A1 | 950 | 681 | -269 | 1.394 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 882 | -254 | 1.287 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 544 | -287 | 1.528 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 334 | -214 | 1.640 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 321 | -101 | 1.315 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 238 | -141 | 1.593 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 183 | -41 | 1.221 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1106 | -346 | 1.313 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 953 | -204 | 1.214 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 576 | -306 | 1.531 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 320 | -238 | 1.745 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 303 | -203 | 1.671 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 194 | -94 | 1.482 |
| HNO3 | Nitric acid | 8 | A" | 762 | 621 | -141 | 1.226 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 304 | -188 | 1.621 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 215 | -129 | 1.598 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 95 | -99 | 2.051 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 294 | -161 | 1.547 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 172 | -112 | 1.648 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 403 | -101 | 1.249 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 194 | -58 | 1.300 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 143 | -55 | 1.382 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 111 | -260 | 3.331 |
| N2 | Nitrogen diatomic | 1 | Σg | 2359 | 1740 | -618 | 1.355 |
| KBr | Potassium Bromide | 1 | Σ | 213 | 170 | -43 | 1.252 |
| O2 | Oxygen diatomic | 1 | Σg | 1580 | 1004 | -576 | 1.573 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 688 | -1217 | 2.769 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 435 | -125 | 1.286 |
| HNO2 | Nitrous acid | 2 | A' | 1700 | 1330 | -370 | 1.278 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 948 | -202 | 1.214 |
| HN3 | hydrogen azide | 6 | A" | 607 | 417 | -190 | 1.456 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 370 | -91 | 1.246 |
| NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 847 | -185 | 1.219 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 519 | -128 | 1.246 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 389 | -103 | 1.264 |
| PF3 | Phosphorus trifluoride | 1 | A1 | 892 | 699 | -193 | 1.277 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 341 | -146 | 1.427 |
| PF3 | Phosphorus trifluoride | 3 | E | 860 | 691 | -169 | 1.245 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 251 | -93 | 1.369 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 642 | -250 | 1.389 |
| SF4 | Sulfur tetrafluoride | 2 | A1 | 558 | 456 | -102 | 1.225 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 341 | -191 | 1.559 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 87 | -141 | 2.612 |
| SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 326 | -86 | 1.266 |
| SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 644 | -220 | 1.342 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 244 | -109 | 1.447 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 356 | -119 | 1.334 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 617 | -183 | 1.296 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 199 | -69 | 1.347 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 304 | -85 | 1.278 |
| AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 563 | -171 | 1.304 |
| AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 331 | -69 | 1.209 |
| AsF5 | Arsenic pentafluoride | 5 | E' | 811 | 661 | -150 | 1.227 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 299 | -73 | 1.245 |
| AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 100 | -23 | 1.234 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 312 | -74 | 1.238 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1099 | -387 | 1.352 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 953 | -197 | 1.207 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 576 | -320 | 1.555 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 500 | -323 | 1.646 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 340 | -222 | 1.652 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 311 | -240 | 1.772 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 292 | -226 | 1.773 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 230 | -179 | 1.776 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 216 | -174 | 1.806 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 33 | -233 | 8.114 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1510 | -334 | 1.221 |
| FNO | Nitrosyl fluoride | 2 | A' | 766 | 616 | -150 | 1.244 |
| FNO | Nitrosyl fluoride | 3 | A' | 520 | 395 | -125 | 1.316 |
| FNO3 | Fluorine nitrate | 4 | A' | 804 | 665 | -139 | 1.210 |
| FNO3 | Fluorine nitrate | 5 | A' | 633 | 436 | -197 | 1.452 |
| FNO3 | Fluorine nitrate | 6 | A' | 455 | 274 | -181 | 1.659 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 198 | -105 | 1.528 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 530 | -179 | 1.338 |
| FNO3 | Fluorine nitrate | 9 | A" | 152 | 100 | -52 | 1.516 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 471 | -212 | 1.450 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 383 | -204 | 1.534 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 239 | -130 | 1.541 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 208 | -104 | 1.502 |
| BrF5 | bromine pentafluoride | 5 | B2 | 535 | 384 | -151 | 1.392 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 144 | -137 | 1.947 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 267 | -148 | 1.552 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 167 | -70 | 1.418 |
| ClF | Chlorine monofluoride | 1 | Σ | 783 | 645 | -139 | 1.215 |
| ClF+ | clorine monofluoride cation | 1 | Σ | 870 | 1785 | 915 | 0.487 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 609 | -143 | 1.236 |
| ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 279 | -250 | 1.894 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 100 | -228 | 3.285 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 192 | -136 | 1.710 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 238 | -204 | 1.858 |
| Cl2O | Dichlorine monoxide | 1 | A1 | 639 | 497 | -142 | 1.286 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 233 | -63 | 1.269 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 992 | -213 | 1.215 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 387 | -190 | 1.491 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 196 | -212 | 2.086 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 109 | -109 | 1.999 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 154 | -128 | 1.831 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 365 | -221 | 1.604 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 194 | -194 | 2.004 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1124 | -310 | 1.276 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 208 | -154 | 1.737 |
| BrOCl | BrOCl | 2 | A' | 560 | 449 | -110 | 1.245 |
| N2O | Nitrous oxide | 2 | Σ | 1285 | 1024 | -261 | 1.254 |
| N2O | Nitrous oxide | 3 | Π | 589 | 383 | -206 | 1.538 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 404 | -142 | 1.352 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 387 | -79 | 1.204 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 147 | -55 | 1.371 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 71 | -24 | 1.344 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 178 | -66 | 1.369 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 402 | -97 | 1.243 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 203 | -51 | 1.249 |
| SiHCl3 | Trichlorosilane | 6 | E | 176 | 144 | -32 | 1.223 |
| NCl3 | nitrogen trichloride | 1 | A1 | 538 | 430 | -108 | 1.251 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 288 | -61 | 1.210 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 520 | -122 | 1.234 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 206 | -51 | 1.249 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1101 | -221 | 1.200 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 340 | -141 | 1.415 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 186 | -80 | 1.433 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 433 | -157 | 1.362 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 235 | -98 | 1.415 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 132 | -55 | 1.413 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 330 | -94 | 1.284 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 120 | -30 | 1.254 |
| SiCl4 | Silane, tetrachloro- | 3 | T2 | 621 | 515 | -106 | 1.205 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 177 | -44 | 1.252 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 288 | -107 | 1.371 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 237 | -133 | 1.562 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 371 | -94 | 1.253 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 225 | -74 | 1.329 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 437 | -155 | 1.354 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 199 | -74 | 1.371 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 60 | -40 | 1.672 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 193 | -68 | 1.351 |
| O3 | Ozone | 3 | B2 | 1042 | 2992 | 1950 | 0.348 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 762 | -184 | 1.241 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 311 | -137 | 1.442 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 587 | -523 | 1.890 |
| GeCl2 | Germanium dichloride | 1 | A1 | 409 | 338 | -71 | 1.211 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 133 | -27 | 1.203 |
| SiO | Silicon monoxide | 1 | Σ | 1242 | 940 | -301 | 1.321 |
| NO | Nitric oxide | 1 | Σ | 1904 | 4328 | 2424 | 0.440 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1502 | -875 | 1.583 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 3230 | 1612 | 0.501 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 177 | -88 | 1.498 |
| N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 492 | -165 | 1.337 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 123 | -142 | 2.147 |
| N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 351 | -129 | 1.368 |
| N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 316 | -109 | 1.346 |
| N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1359 | -293 | 1.216 |
| N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 424 | -203 | 1.480 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 103 | -102 | 1.987 |
| N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 320 | -94 | 1.295 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 171 | 108 | 0.368 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 409 | -116 | 1.283 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 152 | -56 | 1.369 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 421 | -114 | 1.270 |
| SiF | silicon monofluoride | 1 | Σ | 857 | 671 | -186 | 1.278 |
| AsO | Arsenic monoxide | 1 | Σ | 967 | 790 | -177 | 1.224 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 717 | -501 | 1.699 |
| NS+ | nitrogen sulfide cation | 1 | Σ | 1415 | 790 | -625 | 1.792 |
| FO | Oxygen monofluoride | 1 | Σ | 1053 | 2258 | 1205 | 0.466 |
| C3 | carbon trimer | 3 | Πu | 63 | 205 | 142 | 0.309 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 366 | 178 | 0.514 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 882 | -194 | 1.220 |
| PO2 | Phosphorus dioxide | 2 | A1 | 397 | 319 | -78 | 1.245 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 2368 | 1040 | 0.561 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 538 | 185 | 0.657 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 145 | -178 | 2.226 |
| P2 | Phosphorus diatomic | 1 | Σg | 781 | 513 | -268 | 1.522 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 435 | -165 | 1.380 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 255 | -106 | 1.415 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 324 | -143 | 1.441 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 287 | -98 | 1.342 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 439 | -300 | 1.683 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 564 | -281 | 1.497 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 916 | -324 | 1.354 |
| SiS | silicon monosulfide | 1 | Σ | 750 | 605 | -145 | 1.239 |
| N3 | azide radical | 3 | Πu | 457 | 373 | -84 | 1.227 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -888 | -1482 | -0.669 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 468 | -113 | 1.241 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 209 | -72 | 1.347 |
| Si2 | Silicon diatomic | 1 | Σg | 511 | 405 | -106 | 1.262 |
| ClNO2 | Nitryl chloride | 3 | A1 | 364 | 293 | -70 | 1.240 |
| ClNO2 | Nitryl chloride | 4 | B1 | 652 | 540 | -111 | 1.206 |
| HCF | Fluoromethylene | 3 | A' | 1189 | 977 | -212 | 1.218 |
| TiO2 | Titanium dioxide | 1 | A1 | 965 | 781 | -184 | 1.236 |
| H2S2 | HSSH | 3 | A | 515 | 421 | -94 | 1.224 |
| H2S2 | HSSH | 4 | A | 417 | 318 | -100 | 1.314 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 447 | -104 | 1.233 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1154 | -263 | 1.227 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 622 | -251 | 1.402 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 333 | -139 | 1.418 |
| F3PO | Phosphoryl fluoride | 4 | E | 991 | 736 | -255 | 1.347 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 316 | -166 | 1.526 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 222 | -114 | 1.511 |
| AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 363 | -87 | 1.241 |
| SiH3F | monofluorosilane | 3 | A1 | 872 | 704 | -168 | 1.239 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 521 | -227 | 1.435 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 421 | -101 | 1.239 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 159 | -42 | 1.263 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 419 | -90 | 1.216 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 376 | -106 | 1.281 |
| AlF | Aluminum monofluoride | 1 | Σ | 802 | 659 | -143 | 1.217 |
| BeF | Beryllium monofluoride | 1 | Σ | 1247 | 1030 | -217 | 1.211 |
| BF | Boron monofluoride | 1 | Σ | 1402 | 1094 | -308 | 1.281 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1659 | -516 | 1.311 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1077 | -446 | 1.415 |
| N2F2 | Dinitrogen difluoride, (E)- | 2 | Ag | 1018 | 828 | -190 | 1.229 |
| N2F2 | Dinitrogen difluoride, (E)- | 3 | Ag | 603 | 484 | -119 | 1.247 |
| N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 289 | -75 | 1.260 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 340 | -83 | 1.245 |
| SF2 | sulfur difluoride | 1 | A1 | 839 | 667 | -171 | 1.256 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 244 | -111 | 1.457 |
| SF2 | sulfur difluoride | 3 | B2 | 813 | 660 | -153 | 1.231 |
| AlF2Cl | Aluminum chloride difluoride | 3 | A1 | 250 | 205 | -45 | 1.221 |
| AlF2Cl | Aluminum chloride difluoride | 6 | B2 | 200 | 160 | -40 | 1.248 |
| HPO | HPO | 2 | A' | 1188 | 891 | -297 | 1.333 |
| HPO | HPO | 3 | A' | 986 | 760 | -226 | 1.297 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 865 | -495 | 1.572 |
| BrF+ | bromine fluoride cation | 1 | Σ | 750 | 1630 | 880 | 0.460 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 417 | -118 | 1.283 |
| H3O+ | hydronium | 2 | A1 | 954 | 565 | -389 | 1.688 |
| HNO | Nitrosyl hydride | 3 | A' | 1501 | 1160 | -341 | 1.294 |
| PO- | phosphorus monoxide anion | 1 | Σ | 1000 | 805 | -195 | 1.242 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 415 | -819 | 2.973 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 894 | -511 | 1.571 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 668 | -312 | 1.467 |
| ClONO2 | Chlorine nitrate | 3 | A' | 809 | 653 | -156 | 1.240 |
| ClONO2 | Chlorine nitrate | 4 | A' | 780 | 647 | -133 | 1.206 |
| ClONO2 | Chlorine nitrate | 5 | A' | 563 | 409 | -154 | 1.376 |
| ClONO2 | Chlorine nitrate | 6 | A' | 434 | 285 | -149 | 1.523 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 188 | -86 | 1.456 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 557 | -154 | 1.277 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 94 | -30 | 1.323 |
| ClO | Monochlorine monoxide | 1 | Σ | 854 | 1248 | 394 | 0.684 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 293 | -75 | 1.255 |
| N2H2 | trans-diazine | 3 | Ag | 1529 | 1256 | -273 | 1.217 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 2769 | 827 | 0.701 |
| PF | phosphorus monofluoride | 1 | Σ | 847 | 672 | -175 | 1.260 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 799 | -254 | 1.318 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 472 | -105 | 1.223 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 3199 | 1756 | 0.451 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 1084 | 670 | 0.382 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 433 | 232 | 0.465 |
| PN | Phosphorus mononitride | 1 | Σ | 1337 | 773 | -564 | 1.729 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 829 | -371 | 1.448 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 381 | -89 | 1.235 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 484 | -98 | 1.202 |
| BCl | boron monochloride | 1 | Σ | 840 | 681 | -159 | 1.233 |
| GeO | Germanium monoxide | 1 | Σ | 986 | 792 | -194 | 1.245 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 295 | -85 | 1.289 |
| OBrO | OBrO | 3 | B2 | 849 | 497 | -352 | 1.707 |
| BrOBr | Bromine oxide | 1 | A1 | 533 | 408 | -125 | 1.305 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 501 | -225 | 1.449 |
| GeH2 | germylene | 1 | A1 | 1856 | 920 | -936 | 2.018 |
| GeH2 | germylene | 2 | A1 | 916 | 1748 | 832 | 0.524 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 1140 | 478 | 0.581 |
| HNB | hydrogen nitrogen boron | 3 | Π | 433 | 637 | 204 | 0.679 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 595 | 280 | 0.530 |
| BrONO | Bromine nitrite | 1 | A' | 1723 | 1404 | -319 | 1.227 |
| BrONO | Bromine nitrite | 2 | A' | 836 | 645 | -191 | 1.296 |
| BrONO | Bromine nitrite | 4 | A' | 391 | 263 | -128 | 1.485 |