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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
PBEPBE/STO-3G
Calculated values were scaled by 0.9136.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| H2CO+ | formaldehyde cation | 2 | A1 | 1675 | 1360 | -315 | 1.232 |
| CCl4 | Carbon tetrachloride | 2 | E | 217 | 177 | -40 | 1.227 |
| C3H4O2 | β–Propiolactone | 13 | A' | 513 | 409 | -104 | 1.254 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 170 | 57 | 0.663 |
| HCOOH | Formic acid | 7 | A' | 625 | 484 | -141 | 1.292 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 450 | -207 | 1.461 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 34 | -59 | 2.738 |
| CH3OH | Methyl alcohol | 1 | A' | 3681 | 3259 | -422 | 1.130 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 379 | 179 | 0.528 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 232 | -76 | 1.327 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 246 | -87 | 1.353 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 809 | -197 | 1.243 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 301 | -81 | 1.268 |
| CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 498 | -197 | 1.395 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 552 | -120 | 1.218 |
| C2H6O2S | Dimethyl sulfone | 5 | A1 | 1121 | 858 | -263 | 1.307 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 178 | -148 | 1.834 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 78 | -184 | 3.373 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 243 | -153 | 1.628 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 243 | -222 | 1.911 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 489 | -214 | 1.439 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 187 | -107 | 1.573 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 980 | -289 | 1.295 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 471 | -300 | 1.636 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 771 | -242 | 1.314 |
| C2H6O2S | Dimethyl sulfone | 12 | A2 | 937 | 742 | -195 | 1.262 |
| C2H6O2S | Dimethyl sulfone | 25 | B2 | 958 | 742 | -216 | 1.291 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 261 | -235 | 1.897 |
| C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 760 | -226 | 1.298 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 12 | E | 239 | 199 | -40 | 1.201 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 924 | -271 | 1.294 |
| CH2F2 | Methane, difluoro- | 4 | A1 | 529 | 438 | -90 | 1.206 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 438 | -139 | 1.318 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 465 | -192 | 1.412 |
| C2H4O | Ethylene oxide | 7 | A2 | 1300 | 1077 | -223 | 1.207 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 194 | -82 | 1.424 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 107 | -59 | 1.558 |
| CH3COCl | Acetyl Chloride | 10 | A' | 348 | 287 | -61 | 1.215 |
| CH3CHF2 | Ethane, 1,1-difluoro- | 11 | A' | 468 | 386 | -82 | 1.211 |
| CH2CF2 | Ethene, 1,1-difluoro- | 5 | A1 | 550 | 443 | -107 | 1.241 |
| CCl2O | Phosgene | 4 | B1 | 580 | 456 | -124 | 1.271 |
| CHF2Cl | difluorochloromethane | 4 | A' | 812 | 650 | -162 | 1.249 |
| CHF2Cl | difluorochloromethane | 9 | A" | 366 | 281 | -85 | 1.303 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 331 | -82 | 1.248 |
| CHF3 | Methane, trifluoro- | 3 | A1 | 700 | 559 | -141 | 1.252 |
| CHF3 | Methane, trifluoro- | 6 | E | 507 | 387 | -120 | 1.310 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 295 | 155 | 0.475 |
| CBr2F2 | Methane, dibromodifluoro- | 8 | B2 | 831 | 683 | -148 | 1.216 |
| CBr2F2 | Methane, dibromodifluoro- | 4 | A1 | 168 | 138 | -30 | 1.221 |
| CBr2F2 | Methane, dibromodifluoro- | 5 | A2 | 281 | 233 | -48 | 1.204 |
| CF3Br | Bromotrifluoromethane | 2 | A1 | 760 | 620 | -140 | 1.226 |
| CF3Br | Bromotrifluoromethane | 6 | E | 306 | 242 | -64 | 1.263 |
| CF3Br | Bromotrifluoromethane | 5 | E | 547 | 429 | -118 | 1.275 |
| CFCl3 | Trichloromonofluoromethane | 6 | E | 241 | 190 | -51 | 1.267 |
| CFCl3 | Trichloromonofluoromethane | 3 | A1 | 350 | 279 | -71 | 1.255 |
| CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 369 | -89 | 1.242 |
| CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 736 | -166 | 1.226 |
| CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 345 | -101 | 1.292 |
| CF2Cl2 | difluorodichloromethane | 4 | A1 | 262 | 194 | -68 | 1.350 |
| CF2Cl2 | difluorodichloromethane | 5 | A2 | 322 | 245 | -77 | 1.313 |
| CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 352 | -85 | 1.242 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 360 | -116 | 1.323 |
| CF3Cl | Methane, chlorotrifluoro- | 5 | E | 563 | 434 | -129 | 1.296 |
| CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 252 | -98 | 1.386 |
| CF3Cl | Methane, chlorotrifluoro- | 2 | A1 | 781 | 634 | -147 | 1.233 |
| CF4 | Carbon tetrafluoride | 2 | E | 435 | 312 | -123 | 1.396 |
| CF4 | Carbon tetrafluoride | 4 | T2 | 631 | 471 | -160 | 1.340 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 481 | -151 | 1.315 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 32 | A" | 227 | 187 | -40 | 1.214 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 31 | A" | 351 | 285 | -66 | 1.230 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 312 | -83 | 1.267 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 25 | A | 250 | 204 | -46 | 1.223 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 26 | A | 203 | 168 | -35 | 1.208 |
| CHClCCl2 | Trichloroethylene | 9 | A' | 178 | 138 | -40 | 1.294 |
| CHClCCl2 | Trichloroethylene | 12 | A" | 215 | 179 | -36 | 1.202 |
| C6H5NO2 | Nitrobenzene | 36 | B2 | 265 | 150 | -115 | 1.771 |
| C6H5NO2 | Nitrobenzene | 6 | A1 | 1348 | 1097 | -251 | 1.229 |
| C6H5NO2 | Nitrobenzene | 11 | A1 | 851 | 694 | -157 | 1.227 |
| C6H5NO2 | Nitrobenzene | 13 | A1 | 399 | 302 | -97 | 1.320 |
| C6H5NO2 | Nitrobenzene | 35 | B2 | 531 | 425 | -106 | 1.250 |
| C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 532 | -143 | 1.269 |
| C6H5NO2 | Nitrobenzene | 24 | B1 | 180 | 140 | -40 | 1.284 |
| C6H5CHO | benzaldehyde | 25 | A' | 224 | 168 | -56 | 1.333 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 79 | -30 | 1.380 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 18 | Bu | 222 | 182 | -40 | 1.218 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | Au | 123 | 93 | -30 | 1.327 |
| C3H3N | acrylonitrile | 15 | A" | 362 | 293 | -69 | 1.237 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 289 | -88 | 1.306 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 80 | -108 | 2.342 |
| C3H6O | 2-Propen-1-ol | 1 | A | 3675 | 3251 | -424 | 1.130 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 392 | -162 | 1.414 |
| C2H2O2 | Ethanedial | 8 | Bg | 1048 | 872 | -176 | 1.202 |
| C2H2O2 | Ethanedial | 12 | Bu | 339 | 276 | -63 | 1.227 |
| C2H2O2 | Ethanedial | 6 | Au | 801 | 664 | -137 | 1.207 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 57 | -73 | 2.289 |
| CH3OCHO | methyl formate | 12 | A' | 318 | 259 | -59 | 1.228 |
| CH3OCHO | methyl formate | 16 | A" | 1032 | 819 | -213 | 1.260 |
| C5H12 | Pentane | 23 | A2 | 131 | 102 | -29 | 1.284 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 126 | -41 | 1.328 |
| C4H5N | Pyrrole | 16 | B1 | 475 | 368 | -107 | 1.290 |
| C4H4N2 | Succinonitrile | 17 | Bg | 387 | 314 | -73 | 1.231 |
| C6H12 | Cyclohexane | 32 | Eu | 248 | 203 | -45 | 1.223 |
| C5H11N | Piperidine | 45 | A" | 254 | 212 | -42 | 1.200 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 21 | B1 | 196 | 156 | -40 | 1.257 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 133 | -60 | 1.451 |
| C2F4 | Tetrafluoroethylene | 6 | B1u | 558 | 447 | -111 | 1.248 |
| C2F4 | Tetrafluoroethylene | 9 | B2u | 218 | 155 | -63 | 1.409 |
| C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 281 | -227 | 1.809 |
| C2F4 | Tetrafluoroethylene | 3 | Ag | 394 | 317 | -77 | 1.244 |
| C2F4 | Tetrafluoroethylene | 4 | Au | 190 | 148 | -42 | 1.281 |
| CH3CH2CHO | Propanal | 15 | A' | 271 | 207 | -64 | 1.308 |
| CH3CH2CHO | Propanal | 23 | A" | 220 | 183 | -37 | 1.202 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 80 | -55 | 1.691 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 203 | -85 | 1.417 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 435 | -232 | 1.532 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 86 | -24 | 1.280 |
| C2Cl4 | Tetrachloroethylene | 3 | Ag | 237 | 194 | -43 | 1.220 |
| C2Cl4 | Tetrachloroethylene | 7 | B2g | 512 | 410 | -102 | 1.248 |
| C2Cl4 | Tetrachloroethylene | 9 | B2u | 176 | 141 | -35 | 1.251 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 45 | -209 | 5.700 |
| C5H8 | Cyclopentene | 15 | A' | 904 | 752 | -152 | 1.203 |
| C5H8 | Cyclopentene | 29 | A" | 1082 | 901 | -181 | 1.201 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 5 | A1 | 173 | 137 | -36 | 1.264 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 12 | Bu | 250 | 199 | -51 | 1.257 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 92 | -107 | 2.166 |
| C3H4N2 | 1H-Pyrazole | 21 | A" | 516 | 359 | -157 | 1.438 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 801 | -232 | 1.290 |
| C3H3NO | Isoxazole | 7 | A' | 1373 | 1113 | -260 | 1.234 |
| C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 409 | -130 | 1.319 |
| C2H3N3 | 1H-1,2,4-Triazole | 14 | A" | 990 | 767 | -223 | 1.291 |
| C2H3N3 | 1H-1,2,4-Triazole | 7 | A' | 1390 | 1152 | -238 | 1.206 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 395 | -245 | 1.620 |
| C2H3N3 | 1H-1,2,4-Triazole | 15 | A" | 885 | 710 | -175 | 1.247 |
| CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 402 | -176 | 1.438 |
| CH2N4 | 1H-Tetrazole | 12 | A" | 906 | 719 | -187 | 1.260 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 59 | -134 | 3.256 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 302 | -119 | 1.392 |
| C4H4N2 | Pyridazine | 16 | B1 | 370 | 292 | -78 | 1.267 |
| C4H4N2 | 1,3-Diazine | 11 | A2 | 398 | 331 | -67 | 1.203 |
| C4H4N2 | Pyrazine | 7 | Au | 350 | 277 | -73 | 1.261 |
| C4H4N2 | Pyrazine | 24 | B3u | 418 | 340 | -78 | 1.228 |
| C3H3N3 | 1,3,5-Triazine | 6 | A2" | 925 | 759 | -166 | 1.219 |
| C3H3N3 | 1,3,5-Triazine | 14 | E" | 340 | 269 | -71 | 1.264 |
| CH2NN | diazomethane | 6 | B1 | 406 | 314 | -92 | 1.295 |
| CH2NN | diazomethane | 9 | B2 | 420 | 317 | -103 | 1.325 |
| CH2NN | diazomethane | 5 | B1 | 565 | 463 | -102 | 1.221 |
| C2H5F | fluoroethane | 18 | A" | 243 | 191 | -52 | 1.269 |
| COFCl | Carbonic chloride fluoride | 6 | A" | 667 | 502 | -165 | 1.329 |
| COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 397 | -104 | 1.263 |
| COFCl | Carbonic chloride fluoride | 3 | A' | 776 | 637 | -139 | 1.218 |
| COFCl | Carbonic chloride fluoride | 5 | A' | 415 | 324 | -91 | 1.282 |
| CF2O | Carbonic difluoride | 3 | A1 | 584 | 442 | -142 | 1.323 |
| CF2O | Carbonic difluoride | 4 | B1 | 774 | 553 | -221 | 1.401 |
| CF2O | Carbonic difluoride | 6 | B2 | 626 | 472 | -154 | 1.326 |
| CF3CN | Acetonitrile, trifluoro- | 3 | A1 | 802 | 664 | -138 | 1.209 |
| CF3CN | Acetonitrile, trifluoro- | 8 | E | 196 | 127 | -69 | 1.542 |
| CF3CN | Acetonitrile, trifluoro- | 7 | E | 463 | 353 | -110 | 1.311 |
| CF3CN | Acetonitrile, trifluoro- | 2 | A1 | 1227 | 954 | -273 | 1.286 |
| CF3CN | Acetonitrile, trifluoro- | 4 | A1 | 522 | 390 | -132 | 1.338 |
| CF3CN | Acetonitrile, trifluoro- | 6 | E | 618 | 510 | -108 | 1.212 |
| NH2CN | cyanamide | 5 | A' | 408 | 594 | 186 | 0.687 |
| NH2CN | cyanamide | 9 | A" | 435 | 342 | -93 | 1.273 |
| NH2CN | cyanamide | 6 | A' | 487 | 392 | -95 | 1.244 |
| HOCN | cyanic acid | 5 | A' | 460 | 356 | -104 | 1.292 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 11 | E | 540 | 425 | -115 | 1.271 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 5 | A1 | 606 | 471 | -135 | 1.286 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | A2 | 225 | 121 | -104 | 1.854 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 12 | E | 365 | 283 | -82 | 1.290 |
| C4H6O2 | 2,3-Butanedione | 10 | Ag | 369 | 292 | -77 | 1.263 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 917 | -194 | 1.211 |
| C4H6O2 | 2,3-Butanedione | 30 | Bu | 250 | 172 | -78 | 1.451 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 21 | -219 | 11.622 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 450 | -164 | 1.363 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | -33 | -81 | -1.449 |
| CH2CO | Ketene | 6 | B1 | 528 | 395 | -133 | 1.337 |
| CH2CO | Ketene | 9 | B2 | 433 | 358 | -75 | 1.211 |
| OCS | Carbonyl sulfide | 3 | Π | 520 | 397 | -123 | 1.311 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 1015 | -213 | 1.210 |
| C3H6O | Oxetane | 12 | A2 | 986 | 794 | -192 | 1.242 |
| C3H6O | Oxetane | 8 | A1 | 908 | 747 | -161 | 1.216 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 114 | 53 | 0.537 |
| C3O2 | Carbon suboxide | 5 | Πg | 573 | 442 | -131 | 1.296 |
| C3O2 | Carbon suboxide | 6 | Πu | 550 | 420 | -130 | 1.310 |
| CH3COF | Acetyl fluoride | 9 | A' | 598 | 489 | -109 | 1.224 |
| CH3COF | Acetyl fluoride | 15 | A" | 123 | 63 | -60 | 1.953 |
| CH3COF | Acetyl fluoride | 10 | A' | 420 | 345 | -75 | 1.218 |
| CH3COF | Acetyl fluoride | 14 | A" | 567 | 471 | -96 | 1.203 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 562 | -159 | 1.282 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 83 | -248 | 4.004 |
| C5H8 | 1,4-Pentadiene | 15 | A | 421 | 338 | -83 | 1.246 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 68 | -34 | 1.493 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 266 | 129 | 0.514 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 134 | -130 | 1.964 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 238 | -113 | 1.478 |
| C6H10 | 1,5-Hexadiene | 20 | Au | 649 | 526 | -123 | 1.233 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 329 | -183 | 1.555 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 449 | -308 | 1.688 |
| CH3NO3 | Methyl nitrate | 11 | A' | 578 | 417 | -161 | 1.387 |
| CH3NO3 | Methyl nitrate | 10 | A' | 657 | 505 | -152 | 1.302 |
| CH3NO3 | Methyl nitrate | 12 | A' | 340 | 261 | -79 | 1.303 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 482 | -276 | 1.572 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 65 | -121 | 2.880 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 81 | -36 | 1.441 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 86 | -22 | 1.261 |
| CO+ | carbon monoxide cation | 1 | Σ | 2214 | 1768 | -447 | 1.253 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2791 | 1430 | 0.488 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1169 | 511 | 0.563 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2913 | 1404 | 0.518 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2910 | 1430 | 0.509 |
| C4H2N2 | Fumaronitrile | 18 | Bu | 148 | 119 | -29 | 1.248 |
| C3H7N | Cyclopropylamine | 27 | A" | 254 | 205 | -49 | 1.241 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 133 | -37 | 1.274 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 35 | Bu | 590 | 491 | -99 | 1.201 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 555 | -137 | 1.247 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 539 | -193 | 1.358 |
| GeO2 | Germanium dioxide | 2 | Σu | 1062 | 768 | -294 | 1.383 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 124 | -71 | 1.575 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 655 | 398 | 0.392 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 225 | -53 | 1.235 |
| GeH3CH3 | methyl germane | 5 | A1 | 602 | 498 | -104 | 1.208 |
| GeH3CH3 | methyl germane | 6 | A2 | 157 | 119 | -38 | 1.322 |
| FCN | Cyanogen fluoride | 3 | Π | 451 | 366 | -85 | 1.231 |
| Si2H6 | disilane | 4 | A1u | 131 | 77 | -54 | 1.707 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 264 | -71 | 1.269 |
| C5H10 | Cyclopropane, 1,1-dimethyl- | 39 | B2 | 392 | 324 | -68 | 1.210 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 152 | -91 | 1.603 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 82 | -31 | 1.381 |
| CH3OCH2CN | Methoxyacetonitrile | 13 | A' | 586 | 479 | -107 | 1.225 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 378 | -150 | 1.395 |
| CH3OO | methylperoxy radical | 8 | A' | 482 | 396 | -86 | 1.217 |
| CF2 | Difluoromethylene | 2 | A1 | 667 | 540 | -127 | 1.236 |
| CF3 | Trifluoromethyl radical | 2 | A1 | 701 | 544 | -157 | 1.288 |
| CF3 | Trifluoromethyl radical | 4 | E | 509 | 394 | -115 | 1.292 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 100 | -74 | 1.738 |
| C4H9N | Cyclobutylamine | 36 | A" | 240 | 198 | -42 | 1.214 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 193 | -154 | 1.796 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 545 | -228 | 1.419 |
| SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 513 | -129 | 1.250 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 330 | -286 | 1.868 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 276 | -249 | 1.901 |
| COHCl | Formyl chloride | 6 | A" | 932 | 768 | -164 | 1.213 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 511 | 277 | 0.458 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 689 | 207 | 0.700 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 93 | -265 | 3.836 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 843 | -293 | 1.347 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 152 | -112 | 1.740 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 851 | -418 | 1.490 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 242 | -302 | 2.248 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 621 | -264 | 1.426 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 261 | -292 | 2.117 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 168 | -217 | 2.291 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 577 | -271 | 1.471 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 177 | -211 | 2.196 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 237 | -302 | 2.276 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 979 | -523 | 1.533 |
| HCCF | Fluoroacetylene | 5 | Π | 367 | 291 | -76 | 1.262 |
| C3H3 | Propargyl radical | 6 | B1 | 687 | 555 | -132 | 1.238 |
| HO2 | Hydroperoxy radical | 1 | A' | 3436 | 2849 | -587 | 1.206 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2420 | -1318 | 1.545 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3161 | -576 | 1.182 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2706 | -408 | 1.151 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 464 | -109 | 1.234 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 919 | -256 | 1.279 |
| CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 177 | -53 | 1.297 |
| CH2CHO | Vinyloxy radical | 12 | A" | 404 | -399 | -803 | -1.014 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 276 | -84 | 1.304 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 276 | -96 | 1.348 |
| SeO2 | Selenium dioxide | 3 | B2 | 966 | 716 | -249 | 1.348 |
| SeO2 | Selenium dioxide | 1 | A1 | 922 | 717 | -205 | 1.287 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 906 | -456 | 1.504 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 873 | -279 | 1.319 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 355 | -162 | 1.457 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 707 | -358 | 1.507 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 156 | -342 | 3.197 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 896 | -495 | 1.553 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 250 | -280 | 2.117 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 248 | -85 | 1.340 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 151 | -82 | 1.548 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 160 | -389 | 3.438 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 174 | -415 | 3.380 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 113 | -292 | 3.572 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 560 | -501 | 1.896 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 643 | -672 | 2.046 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 399 | -316 | 1.792 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 118 | -154 | 2.308 |
| BF3 | Borane, trifluoro- | 2 | A2" | 691 | 551 | -140 | 1.253 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 249 | -162 | 1.652 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 955 | -707 | 1.740 |
| NaH | sodium hydride | 1 | Σ | 1172 | 1794 | 622 | 0.653 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2263 | -411 | 1.182 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 596 | -220 | 1.370 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 57 | -117 | 3.071 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 362 | -213 | 1.586 |
| PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 793 | -231 | 1.291 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 319 | -201 | 1.632 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 326 | -207 | 1.633 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3415 | -723 | 1.212 |
| NH3+ | ammonia cation | 2 | A2" | 903 | 635 | -269 | 1.423 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 152 | -227 | 2.491 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 937 | -219 | 1.234 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 256 | -302 | 2.183 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 838 | -298 | 1.355 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 265 | -283 | 2.068 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 581 | -301 | 1.519 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 537 | -294 | 1.548 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 207 | -80 | 1.387 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 244 | -262 | 2.073 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 227 | -195 | 1.858 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 129 | -95 | 1.743 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1119 | -333 | 1.298 |
| NaF | sodium fluoride | 1 | Σ | 536 | 770 | 234 | 0.696 |
| MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2098 | 526 | 0.749 |
| HNO3 | Nitric acid | 8 | A" | 762 | 491 | -271 | 1.551 |
| HNO3 | Nitric acid | 6 | A' | 647 | 460 | -187 | 1.408 |
| HNO3 | Nitric acid | 7 | A' | 579 | 364 | -215 | 1.591 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 407 | -85 | 1.209 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 115 | -79 | 1.688 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 258 | -86 | 1.332 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 1019 | -232 | 1.227 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 222 | -62 | 1.280 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 153 | -45 | 1.295 |
| H2O2 | Hydrogen peroxide | 1 | A | 3599 | 3130 | -469 | 1.150 |
| H2O2 | Hydrogen peroxide | 5 | B | 3608 | 3139 | -469 | 1.150 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 192 | -179 | 1.937 |
| N2 | Nitrogen diatomic | 1 | Σg | 2359 | 1942 | -416 | 1.214 |
| H2O | Water | 1 | A1 | 3657 | 3193 | -464 | 1.145 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1516 | -390 | 1.257 |
| HN3 | hydrogen azide | 5 | A' | 534 | 378 | -156 | 1.413 |
| HN3 | hydrogen azide | 6 | A" | 607 | 424 | -183 | 1.431 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 517 | -130 | 1.252 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 369 | -123 | 1.335 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 266 | -78 | 1.292 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 359 | -128 | 1.357 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 615 | -185 | 1.302 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 266 | -123 | 1.461 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 184 | -84 | 1.460 |
| AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 191 | -106 | 1.556 |
| AlF3 | Aluminum trifluoride | 4 | E' | 263 | 196 | -67 | 1.343 |
| AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 556 | -178 | 1.321 |
| AsF5 | Arsenic pentafluoride | 3 | A2" | 787 | 639 | -148 | 1.231 |
| AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 18 | -105 | 6.760 |
| AsF5 | Arsenic pentafluoride | 2 | A1' | 644 | 510 | -134 | 1.264 |
| AsF5 | Arsenic pentafluoride | 5 | E' | 811 | 605 | -206 | 1.340 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 247 | -125 | 1.503 |
| AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 287 | -113 | 1.393 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 270 | -116 | 1.428 |
| HSO3F | Fluorosulfonic acid | 1 | A | 3602 | 3190 | -412 | 1.129 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 549 | -274 | 1.498 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 248 | -303 | 2.226 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1094 | -392 | 1.359 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 953 | -290 | 1.304 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 607 | -289 | 1.477 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 227 | -182 | 1.803 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 843 | -307 | 1.364 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 240 | -278 | 2.157 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 159 | -231 | 2.460 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 252 | -310 | 2.229 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 152 | -114 | 1.753 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1440 | -404 | 1.281 |
| FNO3 | Fluorine nitrate | 5 | A' | 633 | 519 | -114 | 1.221 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 188 | -115 | 1.609 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 431 | -278 | 1.645 |
| FNO3 | Fluorine nitrate | 6 | A' | 455 | 356 | -99 | 1.277 |
| ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 424 | -105 | 1.247 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 196 | -132 | 1.674 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 522 | -230 | 1.440 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 251 | -191 | 1.761 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 192 | -136 | 1.708 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 244 | -52 | 1.214 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 858 | -347 | 1.404 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 228 | -180 | 1.786 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 387 | -199 | 1.515 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 198 | -164 | 1.824 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 372 | -205 | 1.551 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 97 | -121 | 2.250 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 153 | -129 | 1.842 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 205 | -183 | 1.897 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 951 | -483 | 1.507 |
| NH2OH | hydroxylamine | 9 | A" | 386 | 169 | -217 | 2.282 |
| NH2OH | hydroxylamine | 1 | A' | 3650 | 3237 | -413 | 1.128 |
| ZnCN | Zinc monocyanide | 2 | Σ | 418 | 670 | 252 | 0.624 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 517 | 305 | 0.410 |
| HCNH+ | HCNH+ | 5 | Π | 646 | 535 | -111 | 1.208 |
| N2O | Nitrous oxide | 3 | Π | 589 | 389 | -200 | 1.515 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 285 | -64 | 1.225 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 199 | -58 | 1.294 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 396 | -85 | 1.216 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 182 | -84 | 1.462 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 475 | -115 | 1.243 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1088 | -234 | 1.215 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 220 | -113 | 1.512 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 125 | -62 | 1.499 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 182 | -39 | 1.215 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 121 | -29 | 1.237 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 207 | -66 | 1.321 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 197 | -64 | 1.324 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 293 | -77 | 1.263 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 232 | -67 | 1.291 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 55 | -45 | 1.812 |
| O3 | Ozone | 2 | A1 | 705 | 545 | -160 | 1.294 |
| H3BO3 | Boric acid | 4 | A" | 666 | 526 | -140 | 1.267 |
| H3BO3 | Boric acid | 9 | E' | 432 | 348 | -84 | 1.242 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 221 | -226 | 2.022 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 496 | -614 | 2.238 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 643 | -303 | 1.471 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1711 | -666 | 1.389 |
| NO2 | Nitrogen dioxide | 2 | A1 | 750 | 557 | -193 | 1.348 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1342 | -276 | 1.206 |
| N2O4 | Dinitrogen tetroxide | 6 | B1u | 755 | 546 | -209 | 1.383 |
| N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 241 | -184 | 1.765 |
| N2O4 | Dinitrogen tetroxide | 2 | Ag | 807 | 643 | -164 | 1.255 |
| N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 400 | -257 | 1.643 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 55 | -210 | 4.825 |
| N2O4 | Dinitrogen tetroxide | 4 | Au | 82 | 59 | -23 | 1.392 |
| N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 321 | -159 | 1.494 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 200 | -65 | 1.323 |
| N2O3 | Dinitrogen trioxide | 4 | A' | 773 | 622 | -151 | 1.242 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 143 | -62 | 1.433 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 124 | 61 | 0.506 |
| N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 336 | -78 | 1.230 |
| N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 519 | -108 | 1.208 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 172 | -36 | 1.212 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 246 | 122 | 0.505 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 165 | 53 | 0.677 |
| C3 | carbon trimer | 3 | Πu | 63 | 26 | -38 | 2.481 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 579 | 226 | 0.610 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | -437 | -1046 | -1.393 |
| CaOH | Calcium monohydroxide | 1 | Σ | 3847 | 3423 | -424 | 1.124 |
| NaLi | lithium sodium | 1 | Σ | 257 | 374 | 117 | 0.686 |
| ClNO2 | Nitryl chloride | 4 | B1 | 652 | 451 | -200 | 1.443 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 304 | -104 | 1.341 |
| ClNO2 | Nitryl chloride | 2 | A1 | 793 | 617 | -175 | 1.284 |
| H2S2 | HSSH | 4 | A | 417 | 324 | -93 | 1.288 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 186 | -150 | 1.803 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1077 | -340 | 1.315 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 290 | -182 | 1.627 |
| F3PO | Phosphoryl fluoride | 4 | E | 991 | 746 | -245 | 1.328 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 254 | -228 | 1.901 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 627 | -246 | 1.393 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1120 | -821 | 1.733 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2301 | -419 | 1.182 |
| GeH3 | germyl radical | 4 | E | 857 | 614 | -243 | 1.397 |
| GeH3 | germyl radical | 2 | A1 | 663 | 399 | -264 | 1.660 |
| NH2- | amino anion | 3 | B2 | 3190 | 2589 | -601 | 1.232 |
| NH2- | amino anion | 1 | A1 | 3122 | 2491 | -631 | 1.253 |
| NH | Imidogen | 1 | Σ | 3283 | 2874 | -409 | 1.142 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 301 | -122 | 1.404 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1145 | -378 | 1.330 |
| N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 273 | -91 | 1.333 |
| AlF2Cl | Aluminum chloride difluoride | 4 | B1 | 260 | 190 | -70 | 1.367 |
| AlF2Cl | Aluminum chloride difluoride | 3 | A1 | 250 | 193 | -57 | 1.293 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 449 | -133 | 1.296 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1075 | -285 | 1.265 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 2131 | 524 | 0.754 |
| HOF | Hypofluorous acid | 1 | A' | 3537 | 3094 | -443 | 1.143 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2476 | -522 | 1.211 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 1166 | -239 | 1.205 |
| ClONO2 | Chlorine nitrate | 6 | A' | 434 | 329 | -105 | 1.320 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 455 | -256 | 1.562 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 169 | -105 | 1.622 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 217 | -159 | 1.734 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1150 | -337 | 1.293 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 246 | -333 | 2.355 |
| NH2F | monofluoroamine | 1 | A' | 3269 | 2829 | -440 | 1.155 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 321 | 120 | 0.627 |
| B2H6 | Diborane | 14 | B2u | 368 | 304 | -64 | 1.212 |
| AlH4- | Aluminum tetrahydride anion | 3 | T2 | 1628 | 2053 | 425 | 0.793 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 898 | -269 | 1.299 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 291 | -89 | 1.305 |
| OBrO | OBrO | 2 | A1 | 312 | 199 | -114 | 1.572 |
| OBrO | OBrO | 3 | B2 | 849 | 527 | -321 | 1.610 |
| OBrO | OBrO | 1 | A1 | 799 | 614 | -186 | 1.302 |
| NCO | isocyanato radical | 3 | Π | 535 | 404 | -131 | 1.324 |
| Na2 | Sodium diatomic | 1 | Σg | 159 | 429 | 270 | 0.371 |
| H3+ | hydrogen trimer cation | 2 | E' | 2521 | 1805 | -716 | 1.397 |