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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
HF/STO-3G
Calculated values were scaled by 0.8165.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| H2CO+ | formaldehyde cation | 2 | A1 | 1675 | 1278 | -397 | 1.311 |
| CH3CONH2 | Acetamide | 19 | A | 427 | 350 | -77 | 1.221 |
| HCOOH | Formic acid | 7 | A' | 625 | 518 | -107 | 1.207 |
| HCOOH | Formic acid | 9 | A" | 638 | 490 | -148 | 1.301 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 479 | -178 | 1.371 |
| CH3COOH | Acetic acid | 16 | A" | 642 | 508 | -134 | 1.263 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 324 | 124 | 0.618 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 202 | -106 | 1.528 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 183 | -150 | 1.816 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 728 | -278 | 1.382 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 274 | -108 | 1.397 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 430 | -242 | 1.561 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 157 | -169 | 2.075 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 116 | -146 | 2.266 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 191 | -205 | 2.074 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 164 | -301 | 2.839 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 349 | -354 | 2.014 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 117 | -177 | 2.507 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 971 | -298 | 1.306 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 714 | -299 | 1.419 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 251 | -245 | 1.974 |
| C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 419 | -567 | 2.356 |
| C6H6 | Benzene | 10 | B2u | 1150 | 943 | -207 | 1.220 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 912 | -283 | 1.310 |
| CH3CH2Cl | Ethyl chloride | 18 | A" | 251 | 203 | -48 | 1.239 |
| CH2F2 | Methane, difluoro- | 4 | A1 | 529 | 437 | -92 | 1.210 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 437 | -141 | 1.322 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 473 | -183 | 1.386 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 194 | -82 | 1.423 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 125 | -41 | 1.326 |
| CH3COCl | Acetyl Chloride | 10 | A' | 348 | 285 | -63 | 1.220 |
| CH2CF2 | Ethene, 1,1-difluoro- | 5 | A1 | 550 | 431 | -119 | 1.276 |
| CCl2O | Phosgene | 4 | B1 | 580 | 470 | -110 | 1.233 |
| CHF2Cl | difluorochloromethane | 9 | A" | 366 | 298 | -68 | 1.227 |
| CHF2Cl | difluorochloromethane | 5 | A' | 596 | 491 | -105 | 1.215 |
| CHF3 | Methane, trifluoro- | 6 | E | 507 | 398 | -109 | 1.272 |
| CHF3 | Methane, trifluoro- | 3 | A1 | 700 | 559 | -141 | 1.252 |
| N(CH3)3 | Trimethylamine | 11 | A2 | 255 | 204 | -50 | 1.247 |
| N(CH3)3 | Trimethylamine | 22 | E | 281 | 226 | -55 | 1.244 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 312 | 172 | 0.449 |
| CF3Br | Bromotrifluoromethane | 5 | E | 547 | 430 | -117 | 1.272 |
| CFCl3 | Trichloromonofluoromethane | 3 | A1 | 350 | 289 | -61 | 1.213 |
| CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 381 | -77 | 1.203 |
| CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 351 | -95 | 1.272 |
| CF2Cl2 | difluorodichloromethane | 4 | A1 | 262 | 212 | -50 | 1.236 |
| CF2Cl2 | difluorodichloromethane | 5 | A2 | 322 | 257 | -65 | 1.255 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 392 | -84 | 1.213 |
| CF3Cl | Methane, chlorotrifluoro- | 5 | E | 563 | 435 | -128 | 1.294 |
| CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 273 | -77 | 1.281 |
| CF4 | Carbon tetrafluoride | 2 | E | 435 | 331 | -104 | 1.315 |
| CF4 | Carbon tetrafluoride | 4 | T2 | 631 | 479 | -152 | 1.318 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 488 | -144 | 1.295 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 32 | A" | 227 | 186 | -41 | 1.222 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 316 | -79 | 1.248 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 27 | A | 108 | 86 | -22 | 1.255 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 25 | A | 250 | 200 | -50 | 1.248 |
| CH3COCH2CH3 | 2-Butanone | 33 | A" | 87 | 49 | -38 | 1.762 |
| CH3COCH2CH3 | 2-Butanone | 19 | A' | 413 | 343 | -70 | 1.203 |
| CH3COCH2CH3 | 2-Butanone | 20 | A' | 260 | 204 | -56 | 1.277 |
| CHClCCl2 | Trichloroethylene | 9 | A' | 178 | 141 | -37 | 1.260 |
| CH3COOCH3 | methyl acetate | 17 | A' | 303 | 245 | -58 | 1.235 |
| CH3COOCH3 | methyl acetate | 24 | A" | 607 | 497 | -110 | 1.222 |
| CH3COOCH3 | methyl acetate | 25 | A" | 187 | 148 | -39 | 1.268 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 80 | -30 | 1.373 |
| C6H5NO2 | Nitrobenzene | 36 | B2 | 265 | 185 | -80 | 1.434 |
| C6H5NO2 | Nitrobenzene | 35 | B2 | 531 | 426 | -105 | 1.247 |
| C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 562 | -113 | 1.201 |
| C6H5CHO | benzaldehyde | 25 | A' | 224 | 182 | -42 | 1.232 |
| C6H5CHO | benzaldehyde | 36 | A" | 111 | 90 | -21 | 1.234 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 70 | -38 | 1.546 |
| CH2CHCHCH2 | 1,3-Butadiene | 13 | Au | 162 | 125 | -37 | 1.292 |
| CH2CHCHO | Acrolein | 18 | A" | 157 | 125 | -32 | 1.259 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | Au | 123 | 87 | -36 | 1.407 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 298 | -80 | 1.268 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 74 | -115 | 2.556 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 395 | -159 | 1.404 |
| CH3OCHO | methyl formate | 17 | A" | 332 | 238 | -94 | 1.395 |
| C5H12 | Pentane | 23 | A2 | 131 | 96 | -35 | 1.368 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 137 | -30 | 1.218 |
| C4H5N | Pyrrole | 16 | B1 | 475 | 362 | -113 | 1.312 |
| C6H12 | Cyclohexane | 32 | Eu | 248 | 202 | -46 | 1.230 |
| C5H5N | Pyridine | 26 | B2 | 1079 | 883 | -196 | 1.222 |
| C5H11N | Piperidine | 24 | A' | 404 | 336 | -68 | 1.202 |
| C5H11N | Piperidine | 45 | A" | 254 | 205 | -49 | 1.238 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 21 | B1 | 196 | 153 | -43 | 1.282 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 128 | -65 | 1.506 |
| C2F4 | Tetrafluoroethylene | 6 | B1u | 558 | 439 | -119 | 1.272 |
| C2F4 | Tetrafluoroethylene | 9 | B2u | 218 | 156 | -62 | 1.402 |
| C2F4 | Tetrafluoroethylene | 3 | Ag | 394 | 314 | -80 | 1.254 |
| CH3CH2CHO | Propanal | 15 | A' | 271 | 216 | -55 | 1.256 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 90 | -45 | 1.502 |
| C4H8O2 | 1,4-Dioxane | 10 | Ag | 424 | 344 | -80 | 1.232 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 192 | -96 | 1.498 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 462 | -205 | 1.443 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 195 | -62 | 1.316 |
| C2Cl4 | Tetrachloroethylene | 3 | Ag | 237 | 195 | -42 | 1.217 |
| C2Cl4 | Tetrachloroethylene | 9 | B2u | 176 | 144 | -32 | 1.226 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 41 | -213 | 6.140 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 5 | A1 | 173 | 142 | -31 | 1.220 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 12 | Bu | 250 | 203 | -47 | 1.231 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 49 | -150 | 4.049 |
| C3H4N2 | 1H-Pyrazole | 21 | A" | 516 | 366 | -150 | 1.409 |
| C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 397 | -142 | 1.359 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 398 | -242 | 1.610 |
| CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 422 | -156 | 1.369 |
| C2H4O3 | trioxolane124 | 11 | A | 352 | 271 | -81 | 1.300 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 109 | -84 | 1.770 |
| C4H4N2 | Pyridazine | 8 | A1 | 964 | 794 | -170 | 1.213 |
| C4H4N2 | 1,3-Diazine | 23 | B2 | 1071 | 815 | -256 | 1.313 |
| C4H4N2 | Pyrazine | 18 | B2u | 1063 | 797 | -266 | 1.333 |
| C3H3N3 | 1,3,5-Triazine | 5 | A2' | 1068 | 737 | -331 | 1.450 |
| N2H4 | Hydrazine | 7 | A | 377 | 249 | -128 | 1.515 |
| CH2NN | diazomethane | 9 | B2 | 420 | 288 | -132 | 1.459 |
| C2H5F | fluoroethane | 18 | A" | 243 | 182 | -61 | 1.336 |
| COFCl | Carbonic chloride fluoride | 6 | A" | 667 | 522 | -145 | 1.278 |
| COFCl | Carbonic chloride fluoride | 5 | A' | 415 | 326 | -89 | 1.274 |
| CF2O | Carbonic difluoride | 3 | A1 | 584 | 436 | -148 | 1.339 |
| CF2O | Carbonic difluoride | 4 | B1 | 774 | 576 | -198 | 1.345 |
| CF2O | Carbonic difluoride | 6 | B2 | 626 | 493 | -133 | 1.271 |
| CF3CN | Acetonitrile, trifluoro- | 7 | E | 463 | 377 | -86 | 1.227 |
| CF3CN | Acetonitrile, trifluoro- | 4 | A1 | 522 | 418 | -104 | 1.249 |
| NH2CN | cyanamide | 5 | A' | 408 | 692 | 284 | 0.589 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 11 | E | 540 | 429 | -111 | 1.257 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 5 | A1 | 606 | 478 | -128 | 1.269 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | A2 | 225 | 122 | -103 | 1.849 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 12 | E | 365 | 296 | -69 | 1.234 |
| C4H6O2 | 2,3-Butanedione | 10 | Ag | 369 | 299 | -70 | 1.233 |
| C4H6O2 | 2,3-Butanedione | 30 | Bu | 250 | 180 | -70 | 1.393 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 92 | -148 | 2.607 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 481 | -133 | 1.277 |
| C6H4 | Benzyne | 24 | B2 | 472 | 389 | -83 | 1.212 |
| OCS | Carbonyl sulfide | 3 | Π | 520 | 413 | -107 | 1.258 |
| C3H6O | Oxetane | 12 | A2 | 986 | 789 | -197 | 1.250 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 123 | 62 | 0.496 |
| HCNO | fulminic acid | 3 | Σ | 1254 | 841 | -414 | 1.492 |
| HCNO | fulminic acid | 5 | Π | 224 | 377 | 153 | 0.594 |
| C6H4F2 | 1,4-difluorobenzene | 19 | B2u | 1633 | 1358 | -275 | 1.203 |
| C6H4F2 | 1,4-difluorobenzene | 20 | B2u | 1306 | 1044 | -262 | 1.251 |
| CH3COF | Acetyl fluoride | 15 | A" | 123 | 92 | -31 | 1.338 |
| CH3COF | Acetyl fluoride | 10 | A' | 420 | 342 | -78 | 1.227 |
| CH2CHCHClCH3 | 1-Butene, 3-chloro- | 30 | A | 92 | 75 | -17 | 1.220 |
| CH2CHCHClCH3 | 1-Butene, 3-chloro- | 29 | A | 245 | 203 | -42 | 1.207 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 580 | -141 | 1.244 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 74 | -257 | 4.456 |
| C5H8 | 1,4-Pentadiene | 15 | A | 421 | 338 | -83 | 1.245 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 63 | -39 | 1.607 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 264 | 127 | 0.519 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 127 | -137 | 2.086 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 241 | -110 | 1.458 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 346 | -166 | 1.479 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 455 | -302 | 1.665 |
| CH3NO3 | Methyl nitrate | 11 | A' | 578 | 452 | -126 | 1.280 |
| CH3NO3 | Methyl nitrate | 10 | A' | 657 | 523 | -134 | 1.257 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 504 | -254 | 1.503 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 72 | -45 | 1.631 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 85 | -23 | 1.275 |
| CO+ | carbon monoxide cation | 1 | Σ | 2214 | 1407 | -807 | 1.573 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2866 | 1505 | 0.475 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1195 | 537 | 0.551 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2923 | 1414 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2918 | 1438 | 0.507 |
| C3H7N | Cyclopropylamine | 27 | A" | 254 | 208 | -46 | 1.221 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 134 | -36 | 1.268 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 19 | Au | 90 | 74 | -16 | 1.209 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 24 | Bg | 217 | 159 | -58 | 1.362 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 35 | Bu | 590 | 487 | -103 | 1.212 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 532 | -160 | 1.302 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 469 | -263 | 1.562 |
| MgO | magnesium oxide | 1 | Σ | 785 | 653 | -132 | 1.202 |
| GeO2 | Germanium dioxide | 2 | Σu | 1062 | 658 | -403 | 1.613 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 14 | -182 | 13.978 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 659 | 403 | 0.389 |
| Si2H6 | disilane | 4 | A1u | 131 | 91 | -40 | 1.434 |
| C3H5 | Allyl radical | 11 | B1 | 802 | 592 | -210 | 1.354 |
| CN | Cyano radical | 1 | Σ | 2069 | 1276 | -793 | 1.621 |
| CN+ | Cyano cation | 1 | Σ | 2033 | 1676 | -357 | 1.213 |
| C6H5O | phenoxy radical | 19 | B1 | 472 | 388 | -84 | 1.216 |
| C6H5O | phenoxy radical | 30 | B2 | 446 | 352 | -94 | 1.268 |
| C6H5O | phenoxy radical | 6 | A1 | 1397 | 1127 | -270 | 1.240 |
| C6H5O | phenoxy radical | 16 | B1 | 898 | 746 | -152 | 1.204 |
| C6H5O | phenoxy radical | 15 | B1 | 1016 | 816 | -200 | 1.245 |
| C6H5O | phenoxy radical | 17 | B1 | 784 | 622 | -162 | 1.261 |
| C2H | Ethynyl radical | 2 | Σ | 1841 | 1474 | -366 | 1.248 |
| C2H+ | Ethynyl cation | 2 | Σ | 1832 | 1367 | -465 | 1.340 |
| CF3 | Trifluoromethyl radical | 2 | A1 | 701 | 524 | -177 | 1.337 |
| CF3 | Trifluoromethyl radical | 4 | E | 509 | 402 | -107 | 1.266 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 86 | -88 | 2.031 |
| C4H9N | Cyclobutylamine | 36 | A" | 240 | 200 | -40 | 1.202 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 229 | -118 | 1.518 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 612 | -162 | 1.264 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 395 | -220 | 1.556 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 328 | -197 | 1.602 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 350 | 116 | 0.668 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 718 | 236 | 0.671 |
| HCO | Formyl radical | 1 | A' | 2434 | 2867 | 432 | 0.849 |
| HCO | Formyl radical | 2 | A' | 1868 | 1122 | -746 | 1.665 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 71 | -287 | 5.052 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 823 | -313 | 1.381 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 110 | -154 | 2.406 |
| C2H3 | vinyl | 5 | A' | 1360 | 1123 | -237 | 1.211 |
| C2H3 | vinyl | 9 | A" | 857 | 673 | -184 | 1.274 |
| C2H3 | vinyl | 8 | A" | 895 | 741 | -154 | 1.208 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 793 | -476 | 1.599 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 282 | -262 | 1.932 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 209 | -344 | 2.652 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 132 | -253 | 2.915 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 342 | -506 | 2.483 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 179 | -209 | 2.163 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 175 | -364 | 3.073 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 395 | -1107 | 3.805 |
| C3H3 | Propargyl radical | 6 | B1 | 687 | 456 | -231 | 1.506 |
| CH3CO | Acetyl radical | 3 | A' | 1875 | 1477 | -398 | 1.270 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2602 | -1136 | 1.437 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3319 | -419 | 1.126 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 932 | -243 | 1.261 |
| CHOCHCHCH3 | 2-Butenal | 25 | A" | 295 | 242 | -53 | 1.217 |
| CHOCHCHCH3 | 2-Butenal | 27 | A" | 122 | 102 | -20 | 1.202 |
| CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 185 | -45 | 1.246 |
| CH2CHO | Vinyloxy radical | 6 | A' | 1376 | 1083 | -293 | 1.270 |
| CH2CHO | Vinyloxy radical | 9 | A' | 500 | 414 | -86 | 1.209 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 290 | -83 | 1.286 |
| SeO2 | Selenium dioxide | 3 | B2 | 966 | 658 | -308 | 1.468 |
| SeO2 | Selenium dioxide | 1 | A1 | 922 | 724 | -198 | 1.274 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 937 | -425 | 1.454 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 923 | -228 | 1.247 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 379 | -139 | 1.367 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 659 | -406 | 1.617 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 101 | -397 | 4.916 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 655 | -736 | 2.124 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 164 | -366 | 3.241 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 162 | -71 | 1.438 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 47 | -502 | 11.734 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 67 | -522 | 8.793 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 19 | -386 | 20.908 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 827 | -234 | 1.282 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 133 | -1182 | 9.923 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 119 | -596 | 5.995 |
| SiO2 | silicon dioxide | 2 | Σu | 1416 | 900 | -516 | 1.573 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 73 | -199 | 3.720 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 321 | -90 | 1.279 |
| NaH | sodium hydride | 1 | Σ | 1172 | 1776 | 604 | 0.660 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 636 | -180 | 1.283 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 115 | -59 | 1.516 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 407 | -168 | 1.412 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 358 | -162 | 1.452 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 376 | -157 | 1.419 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3654 | -485 | 1.133 |
| NH3+ | ammonia cation | 2 | A2" | 903 | 636 | -268 | 1.421 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 163 | -215 | 2.320 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 797 | -360 | 1.452 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 344 | -214 | 1.624 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 771 | -365 | 1.473 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 348 | -200 | 1.577 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 421 | -460 | 2.093 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 374 | -457 | 2.220 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 163 | -125 | 1.767 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 197 | -309 | 2.568 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 273 | -149 | 1.546 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 116 | -108 | 1.939 |
| MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2084 | 512 | 0.754 |
| HNO3 | Nitric acid | 8 | A" | 762 | 502 | -260 | 1.519 |
| HNO3 | Nitric acid | 6 | A' | 647 | 482 | -165 | 1.341 |
| HNO3 | Nitric acid | 7 | A' | 579 | 411 | -168 | 1.409 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 159 | -35 | 1.220 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 276 | -68 | 1.245 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 759 | -492 | 1.647 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 215 | -69 | 1.320 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 151 | -220 | 2.455 |
| F2 | Fluorine diatomic | 1 | Σg | 917 | 1369 | 452 | 0.670 |
| HNO2 | Nitrous acid | 6 | A" | 543 | 401 | -142 | 1.355 |
| HN3 | hydrogen azide | 5 | A' | 534 | 354 | -180 | 1.508 |
| HN3 | hydrogen azide | 6 | A" | 607 | 409 | -198 | 1.483 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 856 | -294 | 1.344 |
| F2O | Difluorine monoxide | 3 | B2 | 831 | 1290 | 459 | 0.644 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 532 | -115 | 1.217 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 386 | -101 | 1.261 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 622 | -178 | 1.286 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 302 | -87 | 1.287 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 215 | -53 | 1.247 |
| AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 240 | -57 | 1.239 |
| AlF3 | Aluminum trifluoride | 4 | E' | 263 | 215 | -48 | 1.222 |
| AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 591 | -143 | 1.242 |
| AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 100 | -23 | 1.228 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 289 | -83 | 1.289 |
| AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 320 | -80 | 1.251 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 306 | -80 | 1.261 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 369 | -454 | 2.228 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 276 | -275 | 1.993 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 777 | -373 | 1.479 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 805 | -438 | 1.543 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 419 | -477 | 2.136 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 170 | -239 | 2.403 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 202 | -316 | 2.562 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 166 | -224 | 2.353 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 343 | -219 | 1.641 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 122 | -144 | 2.187 |
| FNO | Nitrosyl fluoride | 2 | A' | 766 | 1113 | 347 | 0.688 |
| FNO3 | Fluorine nitrate | 9 | A" | 152 | 92 | -60 | 1.650 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 483 | -226 | 1.469 |
| FNO3 | Fluorine nitrate | 1 | A' | 1759 | 1462 | -297 | 1.203 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 212 | -116 | 1.545 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 613 | -139 | 1.227 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 358 | -84 | 1.233 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 501 | -704 | 2.405 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 206 | -202 | 1.977 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 471 | -115 | 1.244 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 190 | -172 | 1.906 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 446 | -131 | 1.292 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 146 | -72 | 1.492 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 150 | -132 | 1.877 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 188 | -200 | 2.061 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 459 | -975 | 3.127 |
| NH2OH | hydroxylamine | 9 | A" | 386 | 244 | -142 | 1.581 |
| N2O | Nitrous oxide | 2 | Σ | 1285 | 898 | -387 | 1.431 |
| N2O | Nitrous oxide | 3 | Π | 589 | 383 | -206 | 1.537 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 64 | -31 | 1.493 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 201 | -65 | 1.322 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 878 | -444 | 1.506 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 223 | -110 | 1.491 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 140 | -47 | 1.332 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 182 | -39 | 1.212 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 124 | -26 | 1.208 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 218 | -55 | 1.253 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 207 | -54 | 1.258 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 242 | -57 | 1.236 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 64 | -36 | 1.573 |
| O3 | Ozone | 2 | A1 | 705 | 558 | -147 | 1.263 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 190 | -257 | 2.351 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 782 | -328 | 1.420 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 635 | -311 | 1.490 |
| NO2 | Nitrogen dioxide | 2 | A1 | 750 | 546 | -204 | 1.373 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1346 | -272 | 1.202 |
| N2O4 | Dinitrogen tetroxide | 1 | Ag | 1383 | 1125 | -258 | 1.229 |
| N2O4 | Dinitrogen tetroxide | 6 | B1u | 755 | 558 | -197 | 1.353 |
| N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 341 | -84 | 1.247 |
| N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 541 | -116 | 1.215 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 183 | -82 | 1.450 |
| N2O4 | Dinitrogen tetroxide | 4 | Au | 82 | 61 | -21 | 1.342 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 400 | 159 | 0.602 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 750 | -469 | 1.625 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 232 | 107 | 0.536 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 198 | 87 | 0.563 |
| FO | Oxygen monofluoride | 1 | Σ | 1053 | 111 | -942 | 9.485 |
| C3 | carbon trimer | 3 | Πu | 63 | 234 | 171 | 0.271 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 753 | -574 | 1.762 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 883 | -193 | 1.218 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 579 | 226 | 0.609 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 101 | -508 | 6.021 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 591 | -237 | 1.400 |
| NaO | sodium monoxide | 1 | Σ | 492 | 705 | 212 | 0.699 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 943 | 349 | 0.630 |
| ClNO2 | Nitryl chloride | 4 | B1 | 652 | 471 | -181 | 1.384 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 331 | -78 | 1.234 |
| H2S2 | HSSH | 4 | A | 417 | 280 | -138 | 1.492 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 207 | -129 | 1.627 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 883 | -534 | 1.604 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 330 | -142 | 1.432 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 285 | -197 | 1.692 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 605 | -268 | 1.443 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1467 | -474 | 1.323 |
| NH2- | amino anion | 3 | B2 | 3190 | 2762 | -429 | 1.155 |
| NH2- | amino anion | 1 | A1 | 3122 | 2666 | -456 | 1.171 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 349 | -74 | 1.213 |
| AlF2Cl | Aluminum chloride difluoride | 3 | A1 | 250 | 207 | -43 | 1.210 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 13 | -568 | 45.320 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 115 | -1245 | 11.852 |
| BrF+ | bromine fluoride cation | 1 | Σ | 750 | 202 | -548 | 3.719 |
| H3O+ | hydronium | 2 | A1 | 954 | 692 | -263 | 1.380 |
| HOF | Hypofluorous acid | 3 | A' | 886 | 1285 | 399 | 0.690 |
| MgH+ | magnesium monohydride cation | 1 | Σ | 1699 | 2110 | 411 | 0.805 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 716 | -517 | 1.722 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 483 | -228 | 1.472 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 68 | -56 | 1.823 |
| ClO | Monochlorine monoxide | 1 | Σ | 854 | 395 | -459 | 2.161 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 1103 | 523 | 0.525 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 472 | -254 | 1.539 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 616 | -146 | 1.237 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 1412 | -530 | 1.376 |
| SCN | thiocyanato radical | 3 | Π | 376 | 305 | -71 | 1.235 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 788 | 375 | 0.525 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 383 | 182 | 0.526 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1077 | -366 | 1.340 |
| AlH4- | Aluminum tetrahydride anion | 3 | T2 | 1628 | 2031 | 403 | 0.802 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 923 | -243 | 1.263 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 295 | -85 | 1.287 |
| OBrO | OBrO | 2 | A1 | 312 | 185 | -127 | 1.685 |
| OBrO | OBrO | 3 | B2 | 849 | 690 | -159 | 1.231 |
| OBrO | OBrO | 1 | A1 | 799 | 602 | -198 | 1.329 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1397 | -524 | 1.375 |
| NCO | isocyanato radical | 2 | Σ | 1267 | 823 | -443 | 1.539 |
| NCO | isocyanato radical | 3 | Π | 535 | 300 | -236 | 1.787 |
| GeH2 | germylene | 1 | A1 | 1856 | 1099 | -757 | 1.689 |
| Na2 | Sodium diatomic | 1 | Σg | 159 | 436 | 277 | 0.365 |
| H3+ | hydrogen trimer cation | 2 | E' | 2521 | 1754 | -768 | 1.438 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 76 | 25 | 0.672 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 465 | 179 | 0.615 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 546 | -116 | 1.212 |
| BrONO | Bromine nitrite | 6 | A" | 150 | 110 | -40 | 1.360 |
| ZnCH2 | Zinc methylene | 6 | B2 | 544 | 417 | -127 | 1.304 |
| ZnCH2 | Zinc methylene | 4 | B1 | 525 | 413 | -112 | 1.272 |