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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
BLYP/STO-3G
Calculated values were scaled by 0.9252.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| H2CO+ | formaldehyde cation | 2 | A1 | 1675 | 1334 | -341 | 1.255 |
| CCl4 | Carbon tetrachloride | 2 | E | 217 | 174 | -43 | 1.248 |
| CCl4 | Carbon tetrachloride | 4 | T2 | 314 | 260 | -54 | 1.209 |
| C3H4O2 | β–Propiolactone | 13 | A' | 513 | 403 | -110 | 1.274 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 170 | 57 | 0.664 |
| CH3CH2OH | Ethanol | 1 | A' | 3653 | 3219 | -434 | 1.135 |
| HCOOH | Formic acid | 7 | A' | 625 | 481 | -144 | 1.298 |
| HCOOH | Formic acid | 8 | A" | 1033 | 857 | -176 | 1.205 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 447 | -210 | 1.470 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 33 | -60 | 2.830 |
| CH3OH | Methyl alcohol | 1 | A' | 3681 | 3223 | -458 | 1.142 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 374 | 174 | 0.534 |
| CHCl3 | Chloroform | 6 | E | 260 | 215 | -45 | 1.210 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 225 | -83 | 1.368 |
| CH3SOCH3 | Dimethyl sulfoxide | 21 | A" | 933 | 775 | -158 | 1.203 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 242 | -91 | 1.374 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 804 | -202 | 1.252 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 297 | -85 | 1.287 |
| CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 477 | -218 | 1.457 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 533 | -139 | 1.261 |
| C2H6O2S | Dimethyl sulfone | 5 | A1 | 1121 | 839 | -282 | 1.336 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 174 | -152 | 1.870 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 71 | -191 | 3.709 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 237 | -159 | 1.674 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 233 | -232 | 1.994 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 469 | -234 | 1.498 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 180 | -114 | 1.638 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 946 | -323 | 1.341 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 451 | -320 | 1.708 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 757 | -256 | 1.337 |
| C2H6O2S | Dimethyl sulfone | 12 | A2 | 937 | 734 | -203 | 1.276 |
| C2H6O2S | Dimethyl sulfone | 25 | B2 | 958 | 734 | -224 | 1.305 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 253 | -243 | 1.960 |
| C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 747 | -239 | 1.320 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 11 | E | 351 | 289 | -62 | 1.214 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 12 | E | 239 | 196 | -43 | 1.219 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 927 | -268 | 1.289 |
| CH3CH2Cl | Ethyl chloride | 18 | A" | 251 | 205 | -46 | 1.227 |
| CH2F2 | Methane, difluoro- | 4 | A1 | 529 | 434 | -95 | 1.218 |
| HNCO | Isocyanic acid | 3 | A' | 1327 | 1094 | -233 | 1.213 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 433 | -145 | 1.334 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 458 | -198 | 1.433 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 192 | -84 | 1.437 |
| CH3CHClCH3 | Propane, 2-chloro- | 15 | A' | 253 | 210 | -43 | 1.203 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 5 | A1 | 299 | 248 | -51 | 1.206 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 104 | -62 | 1.592 |
| CH3COCl | Acetyl Chloride | 10 | A' | 348 | 281 | -67 | 1.237 |
| CH3COCl | Acetyl Chloride | 14 | A" | 518 | 425 | -93 | 1.218 |
| CH3CHF2 | Ethane, 1,1-difluoro- | 11 | A' | 468 | 383 | -85 | 1.222 |
| CH2CF2 | Ethene, 1,1-difluoro- | 5 | A1 | 550 | 439 | -111 | 1.252 |
| CCl2O | Phosgene | 6 | B2 | 440 | 360 | -80 | 1.222 |
| CCl2O | Phosgene | 4 | B1 | 580 | 446 | -134 | 1.301 |
| CHF2Cl | difluorochloromethane | 4 | A' | 812 | 636 | -176 | 1.277 |
| CHF2Cl | difluorochloromethane | 9 | A" | 366 | 276 | -90 | 1.326 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 324 | -88 | 1.273 |
| CHF2Cl | difluorochloromethane | 5 | A' | 596 | 492 | -104 | 1.211 |
| CHF3 | Methane, trifluoro- | 3 | A1 | 700 | 553 | -147 | 1.266 |
| CHF3 | Methane, trifluoro- | 6 | E | 507 | 383 | -124 | 1.323 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 290 | 150 | 0.482 |
| CBr2F2 | Methane, dibromodifluoro- | 8 | B2 | 831 | 681 | -150 | 1.221 |
| CBr2F2 | Methane, dibromodifluoro- | 4 | A1 | 168 | 136 | -32 | 1.237 |
| CBr2F2 | Methane, dibromodifluoro- | 5 | A2 | 281 | 231 | -50 | 1.217 |
| CBrCl3 | Methane, bromotrichloro- | 6 | E | 193 | 159 | -34 | 1.211 |
| CF3Br | Bromotrifluoromethane | 2 | A1 | 760 | 611 | -149 | 1.243 |
| CF3Br | Bromotrifluoromethane | 3 | A1 | 349 | 289 | -60 | 1.208 |
| CF3Br | Bromotrifluoromethane | 6 | E | 306 | 239 | -67 | 1.281 |
| CF3Br | Bromotrifluoromethane | 5 | E | 547 | 424 | -123 | 1.291 |
| CFCl3 | Trichloromonofluoromethane | 5 | E | 394 | 328 | -66 | 1.203 |
| CFCl3 | Trichloromonofluoromethane | 6 | E | 241 | 186 | -55 | 1.293 |
| CFCl3 | Trichloromonofluoromethane | 3 | A1 | 350 | 272 | -78 | 1.289 |
| CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 360 | -98 | 1.273 |
| CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 717 | -185 | 1.257 |
| CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 338 | -108 | 1.321 |
| CF2Cl2 | difluorodichloromethane | 4 | A1 | 262 | 189 | -73 | 1.386 |
| CF2Cl2 | difluorodichloromethane | 5 | A2 | 322 | 242 | -80 | 1.332 |
| CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 343 | -94 | 1.274 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 350 | -126 | 1.358 |
| CF3Cl | Methane, chlorotrifluoro- | 5 | E | 563 | 429 | -134 | 1.313 |
| CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 248 | -102 | 1.411 |
| CF3Cl | Methane, chlorotrifluoro- | 2 | A1 | 781 | 624 | -157 | 1.251 |
| CF4 | Carbon tetrafluoride | 2 | E | 435 | 309 | -126 | 1.409 |
| CF4 | Carbon tetrafluoride | 4 | T2 | 631 | 464 | -167 | 1.359 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 476 | -156 | 1.329 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 32 | A" | 227 | 184 | -43 | 1.231 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 31 | A" | 351 | 287 | -64 | 1.225 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 313 | -82 | 1.263 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 27 | A | 108 | 89 | -19 | 1.210 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 25 | A | 250 | 202 | -48 | 1.239 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 26 | A | 203 | 168 | -35 | 1.209 |
| CHClCCl2 | Trichloroethylene | 9 | A' | 178 | 138 | -40 | 1.290 |
| CHClCCl2 | Trichloroethylene | 12 | A" | 215 | 175 | -40 | 1.226 |
| CHClCCl2 | Trichloroethylene | 8 | A' | 277 | 228 | -49 | 1.215 |
| C6H5NO2 | Nitrobenzene | 36 | B2 | 265 | 147 | -118 | 1.801 |
| C6H5NO2 | Nitrobenzene | 6 | A1 | 1348 | 1100 | -248 | 1.225 |
| C6H5NO2 | Nitrobenzene | 11 | A1 | 851 | 684 | -167 | 1.243 |
| C6H5NO2 | Nitrobenzene | 13 | A1 | 399 | 295 | -104 | 1.353 |
| C6H5NO2 | Nitrobenzene | 35 | B2 | 531 | 418 | -113 | 1.271 |
| C6H5NO2 | Nitrobenzene | 12 | A1 | 680 | 566 | -114 | 1.202 |
| C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 519 | -156 | 1.300 |
| C6H5NO2 | Nitrobenzene | 24 | B1 | 180 | 139 | -41 | 1.293 |
| C6H5CHO | benzaldehyde | 25 | A' | 224 | 169 | -55 | 1.323 |
| C6H4O2 | parabenzoquinone | 22 | B2u | 408 | 338 | -70 | 1.206 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 79 | -29 | 1.370 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 18 | Bu | 222 | 182 | -40 | 1.220 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | Au | 123 | 91 | -32 | 1.354 |
| C3H3N | acrylonitrile | 15 | A" | 362 | 291 | -71 | 1.242 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 291 | -87 | 1.297 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 78 | -110 | 2.401 |
| C3H6O | 2-Propen-1-ol | 1 | A | 3675 | 3215 | -460 | 1.143 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 391 | -163 | 1.416 |
| C2H2O2 | Ethanedial | 8 | Bg | 1048 | 864 | -184 | 1.213 |
| C2H2O2 | Ethanedial | 12 | Bu | 339 | 278 | -61 | 1.221 |
| C2H2O2 | Ethanedial | 4 | Ag | 1065 | 876 | -189 | 1.216 |
| C2H2O2 | Ethanedial | 6 | Au | 801 | 661 | -140 | 1.212 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 64 | -66 | 2.024 |
| CH3OCHO | methyl formate | 12 | A' | 318 | 257 | -61 | 1.239 |
| CH3OCHO | methyl formate | 16 | A" | 1032 | 812 | -220 | 1.272 |
| C5H12 | Pentane | 23 | A2 | 131 | 100 | -31 | 1.316 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 125 | -42 | 1.333 |
| C4H5N | Pyrrole | 16 | B1 | 475 | 345 | -130 | 1.377 |
| C4H4N2 | Succinonitrile | 17 | Bg | 387 | 310 | -77 | 1.247 |
| C6H12 | Cyclohexane | 32 | Eu | 248 | 202 | -46 | 1.231 |
| C5H11N | Piperidine | 45 | A" | 254 | 208 | -46 | 1.220 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 21 | B1 | 196 | 153 | -43 | 1.279 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 130 | -63 | 1.480 |
| C2F4 | Tetrafluoroethylene | 12 | B3u | 406 | 338 | -68 | 1.203 |
| C2F4 | Tetrafluoroethylene | 6 | B1u | 558 | 442 | -116 | 1.261 |
| C2F4 | Tetrafluoroethylene | 9 | B2u | 218 | 155 | -63 | 1.408 |
| C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 259 | -249 | 1.961 |
| C2F4 | Tetrafluoroethylene | 3 | Ag | 394 | 314 | -80 | 1.254 |
| C2F4 | Tetrafluoroethylene | 4 | Au | 190 | 148 | -42 | 1.282 |
| C2F4 | Tetrafluoroethylene | 11 | B3g | 551 | 458 | -93 | 1.203 |
| CH3CH2CHO | Propanal | 15 | A' | 271 | 208 | -63 | 1.301 |
| CH3CH2CHO | Propanal | 23 | A" | 220 | 181 | -39 | 1.216 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 78 | -57 | 1.730 |
| C4H8O2 | 1,4-Dioxane | 10 | Ag | 424 | 347 | -77 | 1.220 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 199 | -89 | 1.448 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 426 | -241 | 1.564 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 84 | -26 | 1.308 |
| C2Cl4 | Tetrachloroethylene | 3 | Ag | 237 | 192 | -45 | 1.237 |
| C2Cl4 | Tetrachloroethylene | 6 | B1u | 310 | 258 | -52 | 1.203 |
| C2Cl4 | Tetrachloroethylene | 7 | B2g | 512 | 398 | -114 | 1.286 |
| C2Cl4 | Tetrachloroethylene | 9 | B2u | 176 | 139 | -37 | 1.269 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 32 | -222 | 7.822 |
| C5H8 | Cyclopentene | 15 | A' | 904 | 750 | -154 | 1.206 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 5 | A1 | 173 | 138 | -35 | 1.253 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 7 | Au | 227 | 186 | -41 | 1.218 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 12 | Bu | 250 | 197 | -53 | 1.266 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 65 | -134 | 3.058 |
| C3H4N2 | 1H-Pyrazole | 21 | A" | 516 | 324 | -192 | 1.593 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 797 | -236 | 1.297 |
| C3H3NO | Isoxazole | 7 | A' | 1373 | 1100 | -273 | 1.248 |
| C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 386 | -153 | 1.398 |
| C2H3N3 | 1H-1,2,4-Triazole | 14 | A" | 990 | 760 | -230 | 1.302 |
| C2H3N3 | 1H-1,2,4-Triazole | 7 | A' | 1390 | 1131 | -259 | 1.229 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 361 | -279 | 1.774 |
| C2H3N3 | 1H-1,2,4-Triazole | 15 | A" | 885 | 704 | -181 | 1.256 |
| C2H3N3 | 1H-1,2,4-Triazole | 6 | A' | 1473 | 1216 | -257 | 1.211 |
| CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 366 | -212 | 1.581 |
| CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 751 | -174 | 1.232 |
| CH2N4 | 1H-Tetrazole | 12 | A" | 906 | 716 | -190 | 1.266 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 63 | -130 | 3.050 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 305 | -116 | 1.381 |
| C4H4N2 | Pyridazine | 16 | B1 | 370 | 296 | -74 | 1.250 |
| C4H4N2 | Pyridazine | 8 | A1 | 964 | 802 | -162 | 1.202 |
| C4H4N2 | Pyrazine | 7 | Au | 350 | 283 | -67 | 1.239 |
| C4H4N2 | Pyrazine | 24 | B3u | 418 | 342 | -76 | 1.222 |
| C3H3N3 | 1,3,5-Triazine | 5 | A2' | 1068 | 883 | -185 | 1.209 |
| C3H3N3 | 1,3,5-Triazine | 6 | A2" | 925 | 757 | -168 | 1.223 |
| C3H3N3 | 1,3,5-Triazine | 14 | E" | 340 | 275 | -65 | 1.235 |
| C3H3N3 | 1,3,5-Triazine | 3 | A1' | 992 | 823 | -169 | 1.205 |
| CH2NN | diazomethane | 6 | B1 | 406 | 283 | -123 | 1.434 |
| CH2NN | diazomethane | 9 | B2 | 420 | 308 | -112 | 1.362 |
| CH2NN | diazomethane | 5 | B1 | 565 | 457 | -108 | 1.237 |
| C2H5F | fluoroethane | 18 | A" | 243 | 188 | -55 | 1.295 |
| COFCl | Carbonic chloride fluoride | 6 | A" | 667 | 491 | -176 | 1.357 |
| COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 387 | -114 | 1.293 |
| COFCl | Carbonic chloride fluoride | 3 | A' | 776 | 626 | -150 | 1.241 |
| COFCl | Carbonic chloride fluoride | 5 | A' | 415 | 317 | -98 | 1.307 |
| CF2O | Carbonic difluoride | 3 | A1 | 584 | 436 | -148 | 1.338 |
| CF2O | Carbonic difluoride | 4 | B1 | 774 | 543 | -231 | 1.425 |
| CF2O | Carbonic difluoride | 6 | B2 | 626 | 467 | -159 | 1.340 |
| CF3CN | Acetonitrile, trifluoro- | 3 | A1 | 802 | 650 | -152 | 1.234 |
| CF3CN | Acetonitrile, trifluoro- | 8 | E | 196 | 127 | -69 | 1.547 |
| CF3CN | Acetonitrile, trifluoro- | 7 | E | 463 | 350 | -113 | 1.324 |
| CF3CN | Acetonitrile, trifluoro- | 2 | A1 | 1227 | 935 | -292 | 1.313 |
| CF3CN | Acetonitrile, trifluoro- | 4 | A1 | 522 | 382 | -140 | 1.368 |
| CF3CN | Acetonitrile, trifluoro- | 6 | E | 618 | 503 | -115 | 1.229 |
| NH2CN | cyanamide | 5 | A' | 408 | 611 | 203 | 0.668 |
| NH2CN | cyanamide | 9 | A" | 435 | 333 | -102 | 1.305 |
| NH2CN | cyanamide | 6 | A' | 487 | 382 | -105 | 1.275 |
| HOCN | cyanic acid | 4 | A' | 1082 | 893 | -189 | 1.212 |
| HOCN | cyanic acid | 5 | A' | 460 | 346 | -114 | 1.330 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 11 | E | 540 | 420 | -120 | 1.285 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | A2 | 225 | 111 | -114 | 2.018 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 3 | A1 | 1278 | 1048 | -230 | 1.220 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 5 | A1 | 606 | 463 | -143 | 1.308 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 12 | E | 365 | 281 | -84 | 1.301 |
| C4H6O2 | 2,3-Butanedione | 10 | Ag | 369 | 287 | -82 | 1.284 |
| C4H6O2 | 2,3-Butanedione | 30 | Bu | 250 | 170 | -80 | 1.470 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 30 | -210 | 8.066 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 444 | -170 | 1.384 |
| C4H6O2 | 2,3-Butanedione | 14 | Au | 339 | 282 | -57 | 1.203 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | -24 | -72 | -2.007 |
| CH2CO | Ketene | 6 | B1 | 528 | 382 | -146 | 1.382 |
| CH2CO | Ketene | 9 | B2 | 433 | 357 | -76 | 1.214 |
| OCS | Carbonyl sulfide | 3 | Π | 520 | 392 | -128 | 1.326 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 993 | -235 | 1.237 |
| C3H6O | Oxetane | 12 | A2 | 986 | 799 | -187 | 1.234 |
| C3H6O | Oxetane | 8 | A1 | 908 | 748 | -160 | 1.214 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 111 | 50 | 0.550 |
| C3O2 | Carbon suboxide | 5 | Πg | 573 | 438 | -135 | 1.308 |
| C3O2 | Carbon suboxide | 6 | Πu | 550 | 406 | -144 | 1.355 |
| ClCN | chlorocyanogen | 2 | Σ | 744 | 617 | -127 | 1.207 |
| C6H4F2 | 1,4-difluorobenzene | 19 | B2u | 1633 | 1358 | -275 | 1.202 |
| CH3COF | Acetyl fluoride | 9 | A' | 598 | 483 | -115 | 1.237 |
| CH3COF | Acetyl fluoride | 15 | A" | 123 | 64 | -59 | 1.915 |
| CH3COF | Acetyl fluoride | 10 | A' | 420 | 342 | -78 | 1.228 |
| CH3COF | Acetyl fluoride | 14 | A" | 567 | 466 | -101 | 1.217 |
| CH2CHCHClCH3 | 1-Butene, 3-chloro- | 29 | A | 245 | 202 | -43 | 1.211 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 562 | -159 | 1.284 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 82 | -249 | 4.013 |
| C5H8 | 1,4-Pentadiene | 15 | A | 421 | 339 | -82 | 1.241 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 68 | -34 | 1.507 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 268 | 131 | 0.511 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 124 | -140 | 2.137 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 237 | -114 | 1.479 |
| C6H10 | 1,5-Hexadiene | 20 | Au | 649 | 526 | -123 | 1.234 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 321 | -191 | 1.593 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 439 | -318 | 1.724 |
| CH3NO3 | Methyl nitrate | 11 | A' | 578 | 404 | -174 | 1.429 |
| CH3NO3 | Methyl nitrate | 10 | A' | 657 | 492 | -165 | 1.334 |
| CH3NO3 | Methyl nitrate | 12 | A' | 340 | 253 | -87 | 1.344 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 463 | -295 | 1.636 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 83 | -103 | 2.253 |
| CH3ONO | Methyl nitrite | 10 | A' | 346 | 287 | -59 | 1.207 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 78 | -39 | 1.504 |
| CH3SSCH3 | Disulfide, dimethyl | 12 | A | 134 | 111 | -23 | 1.205 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 84 | -24 | 1.279 |
| CO+ | carbon monoxide cation | 1 | Σ | 2214 | 1745 | -470 | 1.269 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2790 | 1429 | 0.488 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1170 | 512 | 0.563 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2914 | 1405 | 0.518 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2911 | 1431 | 0.508 |
| C4H2N2 | Fumaronitrile | 18 | Bu | 148 | 119 | -29 | 1.242 |
| C3H7N | Cyclopropylamine | 27 | A" | 254 | 201 | -53 | 1.265 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 136 | -34 | 1.252 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 550 | -142 | 1.259 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 539 | -193 | 1.357 |
| GeO2 | Germanium dioxide | 2 | Σu | 1062 | 771 | -291 | 1.377 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 126 | -70 | 1.557 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 663 | 407 | 0.387 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 227 | -51 | 1.225 |
| GeH3CH3 | methyl germane | 5 | A1 | 602 | 498 | -104 | 1.209 |
| GeH3CH3 | methyl germane | 6 | A2 | 157 | 117 | -40 | 1.341 |
| FCN | Cyanogen fluoride | 3 | Π | 451 | 355 | -96 | 1.270 |
| Si2H6 | disilane | 4 | A1u | 131 | 78 | -53 | 1.674 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 259 | -76 | 1.295 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 42 | A" | 242 | 202 | -40 | 1.200 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 151 | -92 | 1.614 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 79 | -34 | 1.431 |
| CH3OCH2CN | Methoxyacetonitrile | 13 | A' | 586 | 471 | -115 | 1.243 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 373 | -155 | 1.415 |
| CN+ | Cyano cation | 1 | Σ | 2033 | 1680 | -353 | 1.210 |
| C6H5O | phenoxy radical | 30 | B2 | 446 | 368 | -78 | 1.212 |
| C6H5O | phenoxy radical | 6 | A1 | 1397 | 1160 | -237 | 1.204 |
| C2H | Ethynyl radical | 3 | Π | 372 | 136 | -236 | 2.735 |
| CH3OO | methylperoxy radical | 8 | A' | 482 | 392 | -90 | 1.230 |
| CF2 | Difluoromethylene | 2 | A1 | 667 | 537 | -130 | 1.241 |
| CF3 | Trifluoromethyl radical | 2 | A1 | 701 | 539 | -162 | 1.301 |
| CF3 | Trifluoromethyl radical | 4 | E | 509 | 390 | -119 | 1.304 |
| C4H9N | Cyclobutylamine | 20 | A' | 448 | 371 | -77 | 1.207 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 86 | -88 | 2.034 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 190 | -157 | 1.824 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 537 | -237 | 1.441 |
| SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 505 | -137 | 1.272 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 324 | -292 | 1.900 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 271 | -254 | 1.934 |
| COHCl | Formyl chloride | 6 | A" | 932 | 761 | -171 | 1.224 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 514 | 280 | 0.455 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 699 | 217 | 0.690 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 93 | -265 | 3.860 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 839 | -297 | 1.354 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 150 | -114 | 1.764 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 827 | -442 | 1.534 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 234 | -310 | 2.327 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 608 | -277 | 1.455 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 255 | -298 | 2.169 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 165 | -220 | 2.335 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 569 | -279 | 1.491 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 173 | -215 | 2.243 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 228 | -311 | 2.366 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 943 | -559 | 1.594 |
| HCCF | Fluoroacetylene | 5 | Π | 367 | 274 | -93 | 1.337 |
| C3H3 | Propargyl radical | 6 | B1 | 687 | 551 | -136 | 1.246 |
| HO2 | Hydroperoxy radical | 1 | A' | 3436 | 2850 | -587 | 1.206 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2324 | -1414 | 1.608 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3128 | -609 | 1.195 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2689 | -424 | 1.158 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 457 | -116 | 1.254 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 899 | -276 | 1.308 |
| CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 179 | -51 | 1.282 |
| CH2CHO | Vinyloxy radical | 12 | A" | 404 | -383 | -787 | -1.055 |
| CH2CH2OH | 2-hydroxy ethyl radical | 1 | A' | 3626 | 3199 | -427 | 1.133 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 273 | -87 | 1.318 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 276 | -97 | 1.351 |
| SeO2 | Selenium dioxide | 3 | B2 | 966 | 704 | -261 | 1.371 |
| SeO2 | Selenium dioxide | 1 | A1 | 922 | 709 | -213 | 1.301 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 885 | -477 | 1.539 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 860 | -291 | 1.339 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 352 | -166 | 1.472 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 690 | -375 | 1.543 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 144 | -354 | 3.462 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 865 | -526 | 1.608 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 243 | -287 | 2.182 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 230 | -103 | 1.445 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 147 | -86 | 1.581 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 108 | -165 | 2.527 |
| BF3 | Borane, trifluoro- | 2 | A2" | 691 | 552 | -139 | 1.251 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 249 | -162 | 1.653 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 939 | -723 | 1.770 |
| NaH | sodium hydride | 1 | Σ | 1172 | 1796 | 624 | 0.653 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2257 | -416 | 1.184 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 590 | -226 | 1.382 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 56 | -118 | 3.128 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 362 | -213 | 1.590 |
| PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 785 | -239 | 1.304 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 318 | -202 | 1.636 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 325 | -208 | 1.642 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3390 | -749 | 1.221 |
| NH3+ | ammonia cation | 2 | A2" | 903 | 655 | -248 | 1.379 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 150 | -229 | 2.529 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 908 | -249 | 1.274 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 241 | -317 | 2.313 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 817 | -319 | 1.390 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 251 | -298 | 2.188 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 562 | -320 | 1.570 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 524 | -307 | 1.586 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 197 | -91 | 1.464 |
| H2SO4 | Sulfuric acid | 9 | B | 3567 | 3162 | -405 | 1.128 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 235 | -271 | 2.151 |
| H2SO4 | Sulfuric acid | 1 | A | 3563 | 3160 | -403 | 1.128 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 219 | -202 | 1.924 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 122 | -102 | 1.831 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1106 | -346 | 1.313 |
| NaF | sodium fluoride | 1 | Σ | 536 | 776 | 240 | 0.690 |
| MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2106 | 534 | 0.746 |
| HNO3 | Nitric acid | 8 | A" | 762 | 471 | -291 | 1.617 |
| HNO3 | Nitric acid | 6 | A' | 647 | 445 | -202 | 1.452 |
| HNO3 | Nitric acid | 7 | A' | 579 | 357 | -222 | 1.620 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 395 | -97 | 1.245 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 112 | -82 | 1.738 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 253 | -91 | 1.362 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 1006 | -245 | 1.244 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 219 | -65 | 1.298 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 210 | -42 | 1.201 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 151 | -47 | 1.312 |
| H2O2 | Hydrogen peroxide | 1 | A | 3599 | 3108 | -491 | 1.158 |
| H2O2 | Hydrogen peroxide | 5 | B | 3608 | 3117 | -491 | 1.157 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 163 | -208 | 2.272 |
| N2 | Nitrogen diatomic | 1 | Σg | 2359 | 1926 | -433 | 1.225 |
| H2O | Water | 3 | B2 | 3756 | 3354 | -402 | 1.120 |
| H2O | Water | 1 | A1 | 3657 | 3159 | -498 | 1.158 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1484 | -422 | 1.284 |
| HNO2 | Nitrous acid | 5 | A' | 596 | 496 | -99 | 1.200 |
| HN3 | hydrogen azide | 5 | A' | 534 | 366 | -169 | 1.461 |
| HN3 | hydrogen azide | 6 | A" | 607 | 411 | -196 | 1.476 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 949 | -202 | 1.213 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 508 | -139 | 1.275 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 363 | -129 | 1.356 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 267 | -77 | 1.288 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 360 | -127 | 1.354 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 616 | -184 | 1.298 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 268 | -121 | 1.453 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 185 | -83 | 1.446 |
| AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 191 | -106 | 1.558 |
| AlF3 | Aluminum trifluoride | 4 | E' | 263 | 197 | -66 | 1.333 |
| AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 554 | -180 | 1.324 |
| AsF5 | Arsenic pentafluoride | 3 | A2" | 787 | 636 | -151 | 1.237 |
| AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 22 | -101 | 5.601 |
| AsF5 | Arsenic pentafluoride | 2 | A1' | 644 | 508 | -136 | 1.267 |
| AsF5 | Arsenic pentafluoride | 5 | E' | 811 | 603 | -208 | 1.345 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 248 | -124 | 1.497 |
| AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 290 | -110 | 1.381 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 272 | -114 | 1.418 |
| HSO3F | Fluorosulfonic acid | 1 | A | 3602 | 3156 | -446 | 1.141 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 536 | -287 | 1.536 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 237 | -314 | 2.321 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1082 | -404 | 1.373 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 820 | -330 | 1.403 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 920 | -323 | 1.351 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 596 | -300 | 1.504 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 219 | -190 | 1.865 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 230 | -288 | 2.251 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 153 | -237 | 2.546 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 244 | -318 | 2.306 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 146 | -120 | 1.817 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1403 | -441 | 1.314 |
| FNO3 | Fluorine nitrate | 5 | A' | 633 | 505 | -128 | 1.253 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 184 | -119 | 1.647 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 413 | -296 | 1.715 |
| FNO3 | Fluorine nitrate | 6 | A' | 455 | 346 | -109 | 1.314 |
| ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 418 | -111 | 1.264 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 191 | -137 | 1.720 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 518 | -234 | 1.452 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 249 | -193 | 1.774 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 190 | -138 | 1.724 |
| HOCl | hypochlorous acid | 1 | A' | 3609 | 3197 | -413 | 1.129 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 242 | -54 | 1.225 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 839 | -366 | 1.437 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 222 | -186 | 1.835 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 376 | -210 | 1.560 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 191 | -171 | 1.899 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 362 | -215 | 1.595 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 93 | -125 | 2.339 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 150 | -132 | 1.884 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 197 | -191 | 1.972 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 915 | -519 | 1.566 |
| NH2OH | hydroxylamine | 1 | A' | 3650 | 3206 | -444 | 1.138 |
| NH2OH | hydroxylamine | 9 | A" | 386 | 163 | -223 | 2.372 |
| ZnCN | Zinc monocyanide | 2 | Σ | 418 | 679 | 261 | 0.616 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 511 | 299 | 0.415 |
| HCNH+ | HCNH+ | 5 | Π | 646 | 531 | -115 | 1.216 |
| N2O | Nitrous oxide | 2 | Σ | 1285 | 1057 | -228 | 1.216 |
| N2O | Nitrous oxide | 3 | Π | 589 | 373 | -216 | 1.578 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 200 | -44 | 1.222 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 278 | -71 | 1.255 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 195 | -62 | 1.320 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 382 | -99 | 1.260 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 176 | -90 | 1.508 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 460 | -130 | 1.284 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1075 | -247 | 1.230 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 215 | -118 | 1.548 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 121 | -66 | 1.540 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 181 | -40 | 1.224 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 121 | -29 | 1.242 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 486 | -106 | 1.217 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 200 | -73 | 1.365 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 191 | -70 | 1.364 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 282 | -88 | 1.311 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 225 | -74 | 1.331 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 327 | -68 | 1.208 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 53 | -47 | 1.893 |
| O3 | Ozone | 2 | A1 | 705 | 532 | -173 | 1.326 |
| H3BO3 | Boric acid | 4 | A" | 666 | 524 | -142 | 1.272 |
| H3BO3 | Boric acid | 9 | E' | 432 | 350 | -82 | 1.234 |
| H3BO3 | Boric acid | 1 | A' | 3705 | 3297 | -408 | 1.124 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 217 | -230 | 2.061 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 458 | -653 | 2.426 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 633 | -312 | 1.493 |
| NO | Nitric oxide | 1 | Σ | 1904 | 1577 | -327 | 1.207 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1683 | -694 | 1.413 |
| NO2 | Nitrogen dioxide | 2 | A1 | 750 | 547 | -203 | 1.370 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1275 | -343 | 1.269 |
| NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1081 | -237 | 1.219 |
| N2O4 | Dinitrogen tetroxide | 6 | B1u | 755 | 536 | -219 | 1.409 |
| N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 230 | -195 | 1.846 |
| N2O4 | Dinitrogen tetroxide | 2 | Ag | 807 | 630 | -177 | 1.281 |
| N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 380 | -277 | 1.727 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 59 | -206 | 4.480 |
| N2O4 | Dinitrogen tetroxide | 4 | Au | 82 | 55 | -27 | 1.487 |
| N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 306 | -174 | 1.569 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 195 | -70 | 1.356 |
| N2O4 | Dinitrogen tetroxide | 8 | B2u | 1757 | 1446 | -311 | 1.215 |
| N2O3 | Dinitrogen trioxide | 4 | A' | 773 | 610 | -163 | 1.267 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 134 | -71 | 1.526 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 122 | 59 | 0.516 |
| N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 505 | -122 | 1.242 |
| N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 324 | -90 | 1.276 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 169 | -39 | 1.233 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 245 | 120 | 0.508 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 175 | 63 | 0.639 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 587 | 234 | 0.601 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | -508 | -1117 | -1.199 |
| CaOH | Calcium monohydroxide | 1 | Σ | 3847 | 3391 | -456 | 1.134 |
| NaLi | lithium sodium | 1 | Σ | 257 | 375 | 118 | 0.685 |
| N3 | azide radical | 3 | Πu | 457 | 379 | -78 | 1.206 |
| ClNO2 | Nitryl chloride | 4 | B1 | 652 | 434 | -217 | 1.500 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 295 | -113 | 1.382 |
| ClNO2 | Nitryl chloride | 2 | A1 | 793 | 605 | -188 | 1.311 |
| H2S2 | HSSH | 4 | A | 417 | 303 | -115 | 1.379 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 185 | -151 | 1.819 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1058 | -359 | 1.339 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 289 | -183 | 1.634 |
| F3PO | Phosphoryl fluoride | 4 | E | 991 | 737 | -254 | 1.344 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 249 | -233 | 1.933 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 620 | -253 | 1.408 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2277 | -443 | 1.194 |
| GeH3 | germyl radical | 4 | E | 857 | 628 | -230 | 1.366 |
| GeH3 | germyl radical | 2 | A1 | 663 | 443 | -220 | 1.498 |
| NH2- | amino anion | 3 | B2 | 3190 | 2506 | -684 | 1.273 |
| NH2- | amino anion | 1 | A1 | 3122 | 2423 | -698 | 1.288 |
| NH | Imidogen | 1 | Σ | 3283 | 2843 | -439 | 1.154 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1792 | -383 | 1.214 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 297 | -126 | 1.422 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1133 | -390 | 1.344 |
| N2F2 | Dinitrogen difluoride, (E)- | 3 | Ag | 603 | 502 | -101 | 1.202 |
| N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 268 | -96 | 1.357 |
| AlF2Cl | Aluminum chloride difluoride | 4 | B1 | 260 | 189 | -71 | 1.373 |
| AlF2Cl | Aluminum chloride difluoride | 3 | A1 | 250 | 194 | -56 | 1.285 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 451 | -130 | 1.290 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1064 | -296 | 1.278 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 2165 | 557 | 0.743 |
| HOF | Hypofluorous acid | 1 | A' | 3537 | 3066 | -471 | 1.154 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2455 | -543 | 1.221 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 1169 | -236 | 1.202 |
| ClONO2 | Chlorine nitrate | 6 | A' | 434 | 321 | -113 | 1.353 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 438 | -274 | 1.625 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 168 | -105 | 1.625 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 102 | -22 | 1.216 |
| ClONO2 | Chlorine nitrate | 5 | A' | 563 | 462 | -101 | 1.219 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 224 | -152 | 1.681 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1130 | -357 | 1.316 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 274 | -305 | 2.110 |
| NH2F | monofluoroamine | 1 | A' | 3269 | 2808 | -461 | 1.164 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 316 | 115 | 0.637 |
| AlH4- | Aluminum tetrahydride anion | 3 | T2 | 1628 | 2059 | 431 | 0.791 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 882 | -285 | 1.323 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 287 | -93 | 1.322 |
| OBrO | OBrO | 2 | A1 | 312 | 194 | -118 | 1.608 |
| OBrO | OBrO | 3 | B2 | 849 | 508 | -341 | 1.672 |
| OBrO | OBrO | 1 | A1 | 799 | 606 | -193 | 1.319 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1573 | -348 | 1.221 |
| NCO | isocyanato radical | 3 | Π | 535 | 395 | -140 | 1.355 |
| Na2 | Sodium diatomic | 1 | Σg | 159 | 425 | 266 | 0.374 |
| H3+ | hydrogen trimer cation | 2 | E' | 2521 | 1788 | -734 | 1.410 |