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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
mPW1PW91/STO-3G
Calculated values were scaled by 0.8789.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| H2CO+ | formaldehyde cation | 2 | A1 | 1675 | 1345 | -330 | 1.246 |
| CCl4 | Carbon tetrachloride | 2 | E | 217 | 179 | -38 | 1.214 |
| C3H4O2 | β–Propiolactone | 13 | A' | 513 | 420 | -93 | 1.221 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 163 | 50 | 0.692 |
| HCOOH | Formic acid | 7 | A' | 625 | 498 | -127 | 1.255 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 462 | -195 | 1.422 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 57 | -36 | 1.646 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 359 | 159 | 0.557 |
| CH3SOCH3 | Dimethyl sulfoxide | 7 | A' | 1102 | 910 | -192 | 1.210 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 247 | -61 | 1.245 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 243 | -90 | 1.370 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 808 | -198 | 1.245 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 298 | -84 | 1.280 |
| CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 559 | -136 | 1.243 |
| C2H6O2S | Dimethyl sulfone | 5 | A1 | 1121 | 881 | -240 | 1.272 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 183 | -143 | 1.783 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 97 | -165 | 2.708 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 252 | -144 | 1.570 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 253 | -212 | 1.838 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 540 | -163 | 1.302 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 202 | -92 | 1.452 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 936 | -333 | 1.356 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 527 | -244 | 1.463 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 734 | -279 | 1.380 |
| C2H6O2S | Dimethyl sulfone | 25 | B2 | 958 | 796 | -162 | 1.204 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 263 | -233 | 1.884 |
| C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 779 | -207 | 1.266 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 918 | -277 | 1.302 |
| HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 628 | -132 | 1.209 |
| CH3CH2Cl | Ethyl chloride | 18 | A" | 251 | 207 | -44 | 1.210 |
| CH2F2 | Methane, difluoro- | 4 | A1 | 529 | 437 | -91 | 1.209 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 439 | -138 | 1.315 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 466 | -190 | 1.407 |
| C2H4O | Ethylene oxide | 7 | A2 | 1300 | 1082 | -218 | 1.202 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 191 | -85 | 1.443 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 116 | -50 | 1.432 |
| CH3COCl | Acetyl Chloride | 10 | A' | 348 | 287 | -61 | 1.214 |
| CH3CHF2 | Ethane, 1,1-difluoro- | 11 | A' | 468 | 388 | -80 | 1.205 |
| CH2CF2 | Ethene, 1,1-difluoro- | 5 | A1 | 550 | 440 | -110 | 1.249 |
| CCl2O | Phosgene | 4 | B1 | 580 | 462 | -118 | 1.255 |
| CHF2Cl | difluorochloromethane | 9 | A" | 366 | 289 | -77 | 1.266 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 339 | -74 | 1.217 |
| CHF3 | Methane, trifluoro- | 6 | E | 507 | 392 | -115 | 1.293 |
| CHF3 | Methane, trifluoro- | 3 | A1 | 700 | 561 | -139 | 1.249 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 301 | 161 | 0.465 |
| CF3Br | Bromotrifluoromethane | 2 | A1 | 760 | 626 | -134 | 1.214 |
| CF3Br | Bromotrifluoromethane | 6 | E | 306 | 248 | -58 | 1.234 |
| CF3Br | Bromotrifluoromethane | 5 | E | 547 | 431 | -116 | 1.269 |
| CFCl3 | Trichloromonofluoromethane | 6 | E | 241 | 194 | -47 | 1.243 |
| CFCl3 | Trichloromonofluoromethane | 3 | A1 | 350 | 283 | -67 | 1.236 |
| CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 376 | -82 | 1.219 |
| CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 350 | -96 | 1.275 |
| CF2Cl2 | difluorodichloromethane | 4 | A1 | 262 | 201 | -61 | 1.303 |
| CF2Cl2 | difluorodichloromethane | 5 | A2 | 322 | 250 | -72 | 1.289 |
| CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 359 | -78 | 1.216 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 375 | -101 | 1.270 |
| CF3Cl | Methane, chlorotrifluoro- | 5 | E | 563 | 437 | -126 | 1.288 |
| CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 261 | -89 | 1.341 |
| CF3Cl | Methane, chlorotrifluoro- | 2 | A1 | 781 | 648 | -133 | 1.206 |
| CF4 | Carbon tetrafluoride | 2 | E | 435 | 319 | -116 | 1.362 |
| CF4 | Carbon tetrafluoride | 4 | T2 | 631 | 476 | -155 | 1.326 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 483 | -149 | 1.308 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 32 | A" | 227 | 186 | -41 | 1.219 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 31 | A" | 351 | 287 | -64 | 1.221 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 311 | -84 | 1.270 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 27 | A | 108 | 89 | -19 | 1.220 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 25 | A | 250 | 203 | -47 | 1.234 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 26 | A | 203 | 169 | -34 | 1.203 |
| CHClCCl2 | Trichloroethylene | 9 | A' | 178 | 138 | -40 | 1.294 |
| CHClCCl2 | Trichloroethylene | 8 | A' | 277 | 231 | -46 | 1.201 |
| CH3COOCH3 | methyl acetate | 17 | A' | 303 | 243 | -60 | 1.249 |
| CH3COOCH3 | methyl acetate | 24 | A" | 607 | 489 | -118 | 1.241 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 97 | -39 | 1.397 |
| CH3COOCH3 | methyl acetate | 25 | A" | 187 | 155 | -32 | 1.206 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 44 | -66 | 2.522 |
| CH3COOCH3 | methyl acetate | 16 | A' | 429 | 357 | -72 | 1.203 |
| C6H5NO2 | Nitrobenzene | 36 | B2 | 265 | 163 | -102 | 1.630 |
| C6H5NO2 | Nitrobenzene | 13 | A1 | 399 | 318 | -81 | 1.253 |
| C6H5NO2 | Nitrobenzene | 35 | B2 | 531 | 430 | -101 | 1.235 |
| C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 544 | -131 | 1.240 |
| C6H5NO2 | Nitrobenzene | 24 | B1 | 180 | 148 | -32 | 1.220 |
| C6H5CHO | benzaldehyde | 25 | A' | 224 | 172 | -52 | 1.304 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 77 | -31 | 1.403 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 18 | Bu | 222 | 184 | -38 | 1.205 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | Au | 123 | 91 | -32 | 1.357 |
| C3H3N | acrylonitrile | 15 | A" | 362 | 301 | -61 | 1.201 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 290 | -87 | 1.299 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 78 | -110 | 2.413 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 392 | -163 | 1.415 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 89 | -41 | 1.459 |
| CH3OCHO | methyl formate | 12 | A' | 318 | 264 | -54 | 1.204 |
| CH3OCHO | methyl formate | 16 | A" | 1032 | 843 | -189 | 1.224 |
| C5H12 | Pentane | 23 | A2 | 131 | 99 | -32 | 1.325 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 128 | -39 | 1.302 |
| C4H5N | Pyrrole | 16 | B1 | 475 | 392 | -83 | 1.211 |
| C4H4N2 | Succinonitrile | 17 | Bg | 387 | 321 | -66 | 1.205 |
| C6H12 | Cyclohexane | 32 | Eu | 248 | 201 | -47 | 1.234 |
| C5H11N | Piperidine | 45 | A" | 254 | 209 | -45 | 1.218 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 21 | B1 | 196 | 152 | -44 | 1.287 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 128 | -65 | 1.510 |
| C2F4 | Tetrafluoroethylene | 6 | B1u | 558 | 445 | -113 | 1.253 |
| C2F4 | Tetrafluoroethylene | 9 | B2u | 218 | 155 | -63 | 1.404 |
| C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 368 | -140 | 1.380 |
| C2F4 | Tetrafluoroethylene | 3 | Ag | 394 | 316 | -78 | 1.246 |
| C2F4 | Tetrafluoroethylene | 4 | Au | 190 | 158 | -32 | 1.206 |
| CH3CH2CHO | Propanal | 15 | A' | 271 | 210 | -61 | 1.293 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 85 | -50 | 1.594 |
| C4H8O2 | 1,4-Dioxane | 10 | Ag | 424 | 351 | -73 | 1.209 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 201 | -87 | 1.436 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 442 | -225 | 1.509 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 88 | -22 | 1.244 |
| C2Cl4 | Tetrachloroethylene | 3 | Ag | 237 | 194 | -43 | 1.224 |
| C2Cl4 | Tetrachloroethylene | 9 | B2u | 176 | 140 | -36 | 1.253 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 48 | -206 | 5.237 |
| C5H8 | Cyclopentene | 15 | A' | 904 | 752 | -152 | 1.202 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 5 | A1 | 173 | 137 | -36 | 1.260 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 12 | Bu | 250 | 199 | -51 | 1.255 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 88 | -111 | 2.249 |
| C3H4N2 | 1H-Pyrazole | 21 | A" | 516 | 389 | -127 | 1.325 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 826 | -207 | 1.251 |
| C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 426 | -113 | 1.266 |
| C2H3N3 | 1H-1,2,4-Triazole | 14 | A" | 990 | 790 | -200 | 1.253 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 419 | -221 | 1.529 |
| CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 431 | -147 | 1.340 |
| CH2N4 | 1H-Tetrazole | 12 | A" | 906 | 747 | -159 | 1.213 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 90 | -103 | 2.136 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 321 | -100 | 1.311 |
| N2H4 | Hydrazine | 7 | A | 377 | 308 | -69 | 1.224 |
| CH2NN | diazomethane | 9 | B2 | 420 | 316 | -104 | 1.331 |
| C2H5F | fluoroethane | 18 | A" | 243 | 189 | -54 | 1.287 |
| COFCl | Carbonic chloride fluoride | 6 | A" | 667 | 511 | -156 | 1.304 |
| COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 408 | -93 | 1.229 |
| COFCl | Carbonic chloride fluoride | 5 | A' | 415 | 326 | -89 | 1.274 |
| CF2O | Carbonic difluoride | 3 | A1 | 584 | 442 | -142 | 1.321 |
| CF2O | Carbonic difluoride | 4 | B1 | 774 | 564 | -210 | 1.373 |
| CF2O | Carbonic difluoride | 6 | B2 | 626 | 481 | -145 | 1.302 |
| CF3CN | Acetonitrile, trifluoro- | 8 | E | 196 | 143 | -53 | 1.368 |
| CF3CN | Acetonitrile, trifluoro- | 7 | E | 463 | 363 | -100 | 1.276 |
| CF3CN | Acetonitrile, trifluoro- | 2 | A1 | 1227 | 997 | -230 | 1.230 |
| CF3CN | Acetonitrile, trifluoro- | 4 | A1 | 522 | 404 | -118 | 1.291 |
| NH2CN | cyanamide | 5 | A' | 408 | 585 | 177 | 0.698 |
| NH2CN | cyanamide | 6 | A' | 487 | 399 | -88 | 1.221 |
| NH2CN | cyanamide | 9 | A" | 435 | 351 | -84 | 1.240 |
| HOCN | cyanic acid | 5 | A' | 460 | 364 | -96 | 1.265 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 11 | E | 540 | 427 | -113 | 1.263 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 5 | A1 | 606 | 475 | -131 | 1.275 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | A2 | 225 | 122 | -103 | 1.840 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 12 | E | 365 | 288 | -77 | 1.266 |
| C4H6O2 | 2,3-Butanedione | 10 | Ag | 369 | 296 | -73 | 1.246 |
| C4H6O2 | 2,3-Butanedione | 30 | Bu | 250 | 176 | -74 | 1.421 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 62 | -178 | 3.888 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 464 | -150 | 1.323 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 26 | -22 | 1.837 |
| CH2CO | Ketene | 6 | B1 | 528 | 416 | -112 | 1.268 |
| OCS | Carbonyl sulfide | 3 | Π | 520 | 403 | -117 | 1.291 |
| C3H6O | Oxetane | 12 | A2 | 986 | 788 | -198 | 1.251 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 116 | 55 | 0.526 |
| C3O2 | Carbon suboxide | 5 | Πg | 573 | 460 | -113 | 1.245 |
| C6H4F2 | 1,4-difluorobenzene | 19 | B2u | 1633 | 1359 | -274 | 1.202 |
| CH3COF | Acetyl fluoride | 9 | A' | 598 | 494 | -104 | 1.210 |
| CH3COF | Acetyl fluoride | 15 | A" | 123 | 73 | -50 | 1.683 |
| CH3COF | Acetyl fluoride | 10 | A' | 420 | 345 | -75 | 1.216 |
| CH2CHCHClCH3 | 1-Butene, 3-chloro- | 29 | A | 245 | 204 | -41 | 1.203 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 566 | -155 | 1.274 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 80 | -251 | 4.139 |
| C5H8 | 1,4-Pentadiene | 15 | A | 421 | 336 | -85 | 1.253 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 67 | -35 | 1.529 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 264 | 127 | 0.519 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 135 | -129 | 1.952 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 237 | -114 | 1.483 |
| C6H10 | 1,5-Hexadiene | 20 | Au | 649 | 531 | -118 | 1.223 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 337 | -175 | 1.518 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 453 | -304 | 1.670 |
| CH3NO3 | Methyl nitrate | 11 | A' | 578 | 436 | -142 | 1.326 |
| CH3NO3 | Methyl nitrate | 10 | A' | 657 | 518 | -139 | 1.270 |
| CH3NO3 | Methyl nitrate | 12 | A' | 340 | 273 | -67 | 1.244 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 499 | -259 | 1.520 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 146 | -40 | 1.273 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 78 | -39 | 1.504 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 85 | -23 | 1.271 |
| CO+ | carbon monoxide cation | 1 | Σ | 2214 | 1805 | -409 | 1.227 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2826 | 1465 | 0.482 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1173 | 515 | 0.561 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2924 | 1415 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2920 | 1440 | 0.507 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 109 | -161 | 2.473 |
| C4H2N2 | Fumaronitrile | 18 | Bu | 148 | 119 | -29 | 1.240 |
| C3H7N | Cyclopropylamine | 27 | A" | 254 | 202 | -52 | 1.258 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 132 | -38 | 1.283 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 35 | Bu | 590 | 487 | -103 | 1.212 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 547 | -145 | 1.265 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 493 | -239 | 1.486 |
| GeO2 | Germanium dioxide | 2 | Σu | 1062 | 777 | -285 | 1.366 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 107 | -88 | 1.821 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 651 | 394 | 0.394 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 229 | -50 | 1.216 |
| GeH3CH3 | methyl germane | 6 | A2 | 157 | 124 | -33 | 1.266 |
| FCN | Cyanogen fluoride | 3 | Π | 451 | 371 | -80 | 1.214 |
| Si2H6 | disilane | 4 | A1u | 131 | 89 | -42 | 1.479 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 273 | -62 | 1.227 |
| C5H10 | Cyclopropane, 1,1-dimethyl- | 39 | B2 | 392 | 323 | -69 | 1.214 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 155 | -88 | 1.571 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 81 | -32 | 1.391 |
| CH3OCH2CN | Methoxyacetonitrile | 13 | A' | 586 | 486 | -100 | 1.206 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 389 | -139 | 1.357 |
| C6H5O | phenoxy radical | 30 | B2 | 446 | 363 | -83 | 1.230 |
| C6H5O | phenoxy radical | 6 | A1 | 1397 | 1130 | -267 | 1.237 |
| C2H | Ethynyl radical | 3 | Π | 372 | 542 | 171 | 0.685 |
| CF2 | Difluoromethylene | 2 | A1 | 667 | 555 | -112 | 1.202 |
| CF3 | Trifluoromethyl radical | 2 | A1 | 701 | 539 | -162 | 1.300 |
| CF3 | Trifluoromethyl radical | 4 | E | 509 | 399 | -109 | 1.274 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 99 | -75 | 1.763 |
| C4H9N | Cyclobutylamine | 36 | A" | 240 | 198 | -42 | 1.210 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 203 | -144 | 1.711 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 566 | -207 | 1.366 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 350 | -266 | 1.760 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 291 | -234 | 1.805 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 475 | 241 | 0.492 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 87 | -271 | 4.120 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 835 | -301 | 1.360 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 139 | -125 | 1.905 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 830 | -439 | 1.529 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 257 | -287 | 2.114 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 649 | -236 | 1.364 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 273 | -280 | 2.025 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 187 | -198 | 2.057 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 608 | -240 | 1.394 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 188 | -200 | 2.068 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 242 | -297 | 2.228 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 943 | -559 | 1.593 |
| C3H3 | Propargyl radical | 6 | B1 | 687 | 530 | -157 | 1.297 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2522 | -1216 | 1.482 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3222 | -516 | 1.160 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 939 | -236 | 1.251 |
| CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 178 | -52 | 1.289 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 288 | -72 | 1.251 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 286 | -86 | 1.302 |
| SeO2 | Selenium dioxide | 3 | B2 | 966 | 746 | -219 | 1.294 |
| SeO2 | Selenium dioxide | 1 | A1 | 922 | 731 | -191 | 1.262 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 954 | -408 | 1.428 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 897 | -254 | 1.284 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 367 | -151 | 1.410 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 708 | -357 | 1.503 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 158 | -340 | 3.153 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 913 | -478 | 1.524 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 252 | -278 | 2.105 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 155 | -78 | 1.507 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 168 | -381 | 3.266 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 177 | -412 | 3.333 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 132 | -273 | 3.058 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 535 | -526 | 1.982 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 608 | -707 | 2.164 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 427 | -288 | 1.676 |
| SiO2 | silicon dioxide | 2 | Σu | 1416 | 1164 | -252 | 1.216 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 104 | -169 | 2.624 |
| BF3 | Borane, trifluoro- | 2 | A2" | 691 | 563 | -128 | 1.228 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 509 | -1153 | 3.267 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -502 | -913 | -0.820 |
| NaH | sodium hydride | 1 | Σ | 1172 | 1795 | 623 | 0.653 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 609 | -207 | 1.340 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 83 | -91 | 2.109 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 378 | -197 | 1.522 |
| PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 821 | -203 | 1.247 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 331 | -189 | 1.571 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 343 | -190 | 1.553 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3498 | -641 | 1.183 |
| NH3+ | ammonia cation | 2 | A2" | 903 | 638 | -265 | 1.416 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 173 | -205 | 2.183 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 900 | -257 | 1.286 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 260 | -298 | 2.144 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 800 | -335 | 1.419 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 265 | -284 | 2.072 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 624 | -258 | 1.413 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 584 | -247 | 1.423 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 211 | -77 | 1.365 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 248 | -258 | 2.042 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 236 | -186 | 1.787 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 142 | -82 | 1.577 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1170 | -282 | 1.241 |
| MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2095 | 523 | 0.750 |
| HNO3 | Nitric acid | 8 | A" | 762 | 501 | -261 | 1.520 |
| HNO3 | Nitric acid | 6 | A' | 647 | 472 | -175 | 1.371 |
| HNO3 | Nitric acid | 7 | A' | 579 | 385 | -194 | 1.503 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 124 | -70 | 1.570 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 271 | -73 | 1.269 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 1026 | -225 | 1.219 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 226 | -58 | 1.258 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 158 | -40 | 1.253 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 141 | -230 | 2.629 |
| HN3 | hydrogen azide | 5 | A' | 534 | 374 | -160 | 1.427 |
| HN3 | hydrogen azide | 6 | A" | 607 | 424 | -183 | 1.433 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 530 | -117 | 1.221 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 386 | -106 | 1.273 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 278 | -66 | 1.239 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 370 | -117 | 1.316 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 618 | -182 | 1.295 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 280 | -109 | 1.388 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 196 | -72 | 1.365 |
| AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 209 | -88 | 1.420 |
| AlF3 | Aluminum trifluoride | 4 | E' | 263 | 204 | -59 | 1.292 |
| AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 567 | -167 | 1.294 |
| AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 61 | -62 | 2.022 |
| AsF5 | Arsenic pentafluoride | 2 | A1' | 644 | 524 | -120 | 1.229 |
| AsF5 | Arsenic pentafluoride | 5 | E' | 811 | 625 | -186 | 1.298 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 262 | -110 | 1.417 |
| AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 299 | -101 | 1.339 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 282 | -104 | 1.367 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 593 | -230 | 1.388 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 258 | -293 | 2.137 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1147 | -339 | 1.296 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 921 | -322 | 1.350 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 640 | -256 | 1.401 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 231 | -178 | 1.770 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 816 | -334 | 1.410 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 246 | -272 | 2.105 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 178 | -212 | 2.190 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 261 | -301 | 2.153 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 163 | -103 | 1.632 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1476 | -368 | 1.249 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 223 | -80 | 1.358 |
| FNO3 | Fluorine nitrate | 9 | A" | 152 | 121 | -31 | 1.255 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 467 | -242 | 1.519 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 186 | -142 | 1.760 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 567 | -185 | 1.325 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 308 | -134 | 1.433 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 267 | -61 | 1.229 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 845 | -360 | 1.426 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 241 | -167 | 1.693 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 407 | -179 | 1.439 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 212 | -150 | 1.710 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 397 | -180 | 1.452 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 111 | -107 | 1.964 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 156 | -126 | 1.809 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 213 | -175 | 1.818 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 948 | -486 | 1.512 |
| NH2OH | hydroxylamine | 9 | A" | 386 | 207 | -179 | 1.861 |
| N2O | Nitrous oxide | 3 | Π | 589 | 393 | -196 | 1.499 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 212 | -45 | 1.211 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 188 | -78 | 1.412 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 491 | -99 | 1.202 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1072 | -250 | 1.233 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 225 | -108 | 1.479 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 130 | -57 | 1.444 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 182 | -39 | 1.212 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 122 | -28 | 1.227 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 211 | -62 | 1.296 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 200 | -61 | 1.306 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 303 | -67 | 1.219 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 235 | -64 | 1.273 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 59 | -41 | 1.706 |
| O3 | Ozone | 2 | A1 | 705 | 556 | -149 | 1.267 |
| H3BO3 | Boric acid | 4 | A" | 666 | 543 | -124 | 1.228 |
| H3BO3 | Boric acid | 9 | E' | 432 | 357 | -75 | 1.210 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 221 | -227 | 2.025 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 641 | -469 | 1.731 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 662 | -283 | 1.428 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1817 | -560 | 1.308 |
| NO2 | Nitrogen dioxide | 2 | A1 | 750 | 560 | -190 | 1.339 |
| N2O4 | Dinitrogen tetroxide | 6 | B1u | 755 | 552 | -204 | 1.369 |
| N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 283 | -142 | 1.500 |
| N2O4 | Dinitrogen tetroxide | 2 | Ag | 807 | 665 | -142 | 1.213 |
| N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 467 | -190 | 1.408 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 86 | -179 | 3.071 |
| N2O4 | Dinitrogen tetroxide | 4 | Au | 82 | 68 | -14 | 1.205 |
| N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 374 | -106 | 1.285 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 170 | -35 | 1.209 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 114 | 51 | 0.555 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 242 | 117 | 0.514 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 172 | 61 | 0.647 |
| C3 | carbon trimer | 3 | Πu | 63 | 153 | 90 | 0.413 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 583 | 230 | 0.605 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | -223 | -832 | -2.736 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 201 | -122 | 1.604 |
| C4 | Carbon tetramer | 5 | Πu | 160 | 118 | -42 | 1.361 |
| NaO | sodium monoxide | 1 | Σ | 492 | 711 | 219 | 0.692 |
| ClNO2 | Nitryl chloride | 4 | B1 | 652 | 465 | -187 | 1.402 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 315 | -93 | 1.295 |
| ClNO2 | Nitryl chloride | 2 | A1 | 793 | 635 | -158 | 1.248 |
| H2S2 | HSSH | 4 | A | 417 | 300 | -117 | 1.390 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 199 | -137 | 1.693 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1055 | -362 | 1.344 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 306 | -166 | 1.541 |
| F3PO | Phosphoryl fluoride | 4 | E | 991 | 773 | -218 | 1.282 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 266 | -216 | 1.813 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 641 | -232 | 1.361 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1536 | -405 | 1.264 |
| NH2- | amino anion | 3 | B2 | 3190 | 2674 | -517 | 1.193 |
| NH2- | amino anion | 1 | A1 | 3122 | 2570 | -552 | 1.215 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 325 | -98 | 1.303 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1202 | -321 | 1.267 |
| N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 291 | -73 | 1.252 |
| AlF2Cl | Aluminum chloride difluoride | 4 | B1 | 260 | 202 | -58 | 1.286 |
| AlF2Cl | Aluminum chloride difluoride | 3 | A1 | 250 | 199 | -51 | 1.257 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 409 | -173 | 1.422 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1052 | -308 | 1.292 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2536 | -462 | 1.182 |
| ClONO2 | Chlorine nitrate | 6 | A' | 434 | 354 | -80 | 1.225 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 475 | -236 | 1.496 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 197 | -77 | 1.389 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 89 | -35 | 1.392 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1181 | -306 | 1.259 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 1016 | 437 | 0.570 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 320 | 119 | 0.629 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 911 | -289 | 1.317 |
| AlH4- | Aluminum tetrahydride anion | 3 | T2 | 1628 | 2046 | 418 | 0.796 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 922 | -245 | 1.266 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 296 | -84 | 1.284 |
| OBrO | OBrO | 2 | A1 | 312 | 206 | -106 | 1.514 |
| OBrO | OBrO | 3 | B2 | 849 | 588 | -261 | 1.444 |
| OBrO | OBrO | 1 | A1 | 799 | 622 | -178 | 1.286 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1499 | -422 | 1.282 |
| NCO | isocyanato radical | 3 | Π | 535 | 410 | -125 | 1.306 |
| GeH2 | germylene | 1 | A1 | 1856 | 1092 | -764 | 1.699 |
| Na2 | Sodium diatomic | 1 | Σg | 159 | 431 | 271 | 0.370 |
| H3+ | hydrogen trimer cation | 2 | E' | 2521 | 1787 | -735 | 1.411 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 135 | 83 | 0.380 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 458 | 172 | 0.624 |
| ZnCH2 | Zinc methylene | 3 | A1 | 514 | 771 | 257 | 0.666 |
| ZnCH2 | Zinc methylene | 6 | B2 | 544 | 800 | 256 | 0.680 |
| ZnCH2 | Zinc methylene | 4 | B1 | 525 | 237 | -288 | 2.212 |