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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
B3LYP/STO-3G
Calculated values were scaled by 0.8924.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| H2CO+ | formaldehyde cation | 2 | A1 | 1675 | 1335 | -340 | 1.254 |
| CCl4 | Carbon tetrachloride | 2 | E | 217 | 176 | -41 | 1.231 |
| C3H4O2 | β–Propiolactone | 13 | A' | 513 | 414 | -99 | 1.239 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 168 | 55 | 0.675 |
| HCOOH | Formic acid | 7 | A' | 625 | 494 | -131 | 1.266 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 458 | -199 | 1.435 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 53 | -40 | 1.766 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 360 | 160 | 0.556 |
| CH3SOCH3 | Dimethyl sulfoxide | 7 | A' | 1102 | 898 | -204 | 1.227 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 242 | -66 | 1.271 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 241 | -92 | 1.383 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 809 | -197 | 1.244 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 297 | -85 | 1.286 |
| CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 528 | -167 | 1.316 |
| C2H6O2S | Dimethyl sulfone | 5 | A1 | 1121 | 866 | -255 | 1.294 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 179 | -147 | 1.822 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 86 | -176 | 3.032 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 246 | -150 | 1.607 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 245 | -220 | 1.898 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 517 | -186 | 1.359 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 197 | -97 | 1.495 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 926 | -343 | 1.371 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 499 | -272 | 1.546 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 733 | -280 | 1.381 |
| C2H6O2S | Dimethyl sulfone | 25 | B2 | 958 | 782 | -176 | 1.224 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 257 | -239 | 1.926 |
| C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 768 | -218 | 1.283 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 11 | E | 351 | 290 | -61 | 1.210 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 12 | E | 239 | 198 | -41 | 1.204 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 921 | -274 | 1.297 |
| HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 623 | -137 | 1.219 |
| CH3CH2Cl | Ethyl chloride | 18 | A" | 251 | 206 | -45 | 1.221 |
| CH2F2 | Methane, difluoro- | 4 | A1 | 529 | 434 | -94 | 1.216 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 436 | -141 | 1.324 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 462 | -195 | 1.422 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 190 | -86 | 1.450 |
| CH3CHClCH3 | Propane, 2-chloro- | 15 | A' | 253 | 209 | -44 | 1.210 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 5 | A1 | 299 | 248 | -51 | 1.207 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 112 | -54 | 1.477 |
| CH3COCl | Acetyl Chloride | 10 | A' | 348 | 283 | -65 | 1.228 |
| CH3CHF2 | Ethane, 1,1-difluoro- | 11 | A' | 468 | 385 | -83 | 1.215 |
| CH2CF2 | Ethene, 1,1-difluoro- | 5 | A1 | 550 | 438 | -112 | 1.255 |
| CCl2O | Phosgene | 4 | B1 | 580 | 454 | -126 | 1.276 |
| CHF2Cl | difluorochloromethane | 4 | A' | 812 | 664 | -148 | 1.223 |
| CHF2Cl | difluorochloromethane | 9 | A" | 366 | 284 | -82 | 1.289 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 333 | -80 | 1.239 |
| CHF2Cl | difluorochloromethane | 5 | A' | 596 | 495 | -102 | 1.206 |
| CHF3 | Methane, trifluoro- | 6 | E | 507 | 389 | -118 | 1.305 |
| CHF3 | Methane, trifluoro- | 3 | A1 | 700 | 556 | -144 | 1.258 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 295 | 155 | 0.474 |
| CBr2F2 | Methane, dibromodifluoro- | 4 | A1 | 168 | 140 | -28 | 1.202 |
| CBr2F2 | Methane, dibromodifluoro- | 5 | A2 | 281 | 234 | -47 | 1.202 |
| CF3Br | Bromotrifluoromethane | 2 | A1 | 760 | 619 | -141 | 1.227 |
| CF3Br | Bromotrifluoromethane | 6 | E | 306 | 244 | -62 | 1.252 |
| CF3Br | Bromotrifluoromethane | 5 | E | 547 | 427 | -120 | 1.280 |
| CFCl3 | Trichloromonofluoromethane | 6 | E | 241 | 191 | -50 | 1.265 |
| CFCl3 | Trichloromonofluoromethane | 3 | A1 | 350 | 277 | -73 | 1.263 |
| CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 369 | -89 | 1.241 |
| CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 344 | -102 | 1.297 |
| CF2Cl2 | difluorodichloromethane | 4 | A1 | 262 | 196 | -66 | 1.334 |
| CF2Cl2 | difluorodichloromethane | 5 | A2 | 322 | 246 | -76 | 1.309 |
| CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 352 | -85 | 1.240 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 366 | -110 | 1.301 |
| CF3Cl | Methane, chlorotrifluoro- | 5 | E | 563 | 433 | -130 | 1.300 |
| CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 256 | -94 | 1.366 |
| CF3Cl | Methane, chlorotrifluoro- | 2 | A1 | 781 | 638 | -143 | 1.223 |
| CF4 | Carbon tetrafluoride | 2 | E | 435 | 316 | -119 | 1.378 |
| CF4 | Carbon tetrafluoride | 4 | T2 | 631 | 471 | -160 | 1.340 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 480 | -152 | 1.316 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 32 | A" | 227 | 185 | -42 | 1.225 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 31 | A" | 351 | 288 | -63 | 1.218 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 312 | -83 | 1.266 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 27 | A | 108 | 88 | -20 | 1.226 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 25 | A | 250 | 201 | -49 | 1.242 |
| CHClCCl2 | Trichloroethylene | 9 | A' | 178 | 138 | -40 | 1.293 |
| CHClCCl2 | Trichloroethylene | 12 | A" | 215 | 179 | -36 | 1.201 |
| CHClCCl2 | Trichloroethylene | 8 | A' | 277 | 228 | -49 | 1.214 |
| CH3COOCH3 | methyl acetate | 17 | A' | 303 | 240 | -63 | 1.261 |
| CH3COOCH3 | methyl acetate | 24 | A" | 607 | 484 | -123 | 1.255 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 83 | -53 | 1.632 |
| CH3COOCH3 | methyl acetate | 25 | A" | 187 | 155 | -32 | 1.206 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 43 | -67 | 2.577 |
| CH3COOCH3 | methyl acetate | 16 | A' | 429 | 354 | -75 | 1.212 |
| C6H5NO2 | Nitrobenzene | 36 | B2 | 265 | 158 | -107 | 1.674 |
| C6H5NO2 | Nitrobenzene | 6 | A1 | 1348 | 1119 | -229 | 1.204 |
| C6H5NO2 | Nitrobenzene | 11 | A1 | 851 | 704 | -147 | 1.210 |
| C6H5NO2 | Nitrobenzene | 13 | A1 | 399 | 313 | -86 | 1.276 |
| C6H5NO2 | Nitrobenzene | 35 | B2 | 531 | 425 | -106 | 1.249 |
| C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 534 | -141 | 1.263 |
| C6H5NO2 | Nitrobenzene | 24 | B1 | 180 | 146 | -34 | 1.232 |
| C6H5CHO | benzaldehyde | 25 | A' | 224 | 171 | -53 | 1.308 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 78 | -31 | 1.393 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 18 | Bu | 222 | 184 | -38 | 1.210 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | Au | 123 | 90 | -33 | 1.374 |
| C3H3N | acrylonitrile | 15 | A" | 362 | 299 | -63 | 1.209 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 290 | -87 | 1.300 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 77 | -111 | 2.446 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 392 | -162 | 1.414 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 82 | -48 | 1.592 |
| CH3OCHO | methyl formate | 12 | A' | 318 | 263 | -55 | 1.211 |
| CH3OCHO | methyl formate | 16 | A" | 1032 | 835 | -197 | 1.236 |
| C5H12 | Pentane | 23 | A2 | 131 | 98 | -33 | 1.338 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 128 | -39 | 1.307 |
| C4H5N | Pyrrole | 16 | B1 | 475 | 378 | -96 | 1.255 |
| C4H4N2 | Succinonitrile | 17 | Bg | 387 | 317 | -70 | 1.220 |
| C6H12 | Cyclohexane | 32 | Eu | 248 | 201 | -47 | 1.237 |
| C5H11N | Piperidine | 45 | A" | 254 | 207 | -47 | 1.226 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 21 | B1 | 196 | 152 | -44 | 1.291 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 128 | -65 | 1.502 |
| C2F4 | Tetrafluoroethylene | 6 | B1u | 558 | 443 | -115 | 1.260 |
| C2F4 | Tetrafluoroethylene | 9 | B2u | 218 | 155 | -63 | 1.409 |
| C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 346 | -162 | 1.469 |
| C2F4 | Tetrafluoroethylene | 3 | Ag | 394 | 315 | -79 | 1.253 |
| C2F4 | Tetrafluoroethylene | 4 | Au | 190 | 155 | -35 | 1.223 |
| CH3CH2CHO | Propanal | 15 | A' | 271 | 209 | -62 | 1.295 |
| CH3CH2CHO | Propanal | 23 | A" | 220 | 182 | -38 | 1.207 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 82 | -53 | 1.651 |
| C4H8O2 | 1,4-Dioxane | 10 | Ag | 424 | 347 | -77 | 1.221 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 198 | -90 | 1.453 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 435 | -232 | 1.534 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 87 | -23 | 1.268 |
| C2Cl4 | Tetrachloroethylene | 3 | Ag | 237 | 191 | -46 | 1.241 |
| C2Cl4 | Tetrachloroethylene | 9 | B2u | 176 | 138 | -38 | 1.274 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 35 | -219 | 7.347 |
| C5H8 | Cyclopentene | 15 | A' | 904 | 749 | -155 | 1.207 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 5 | A1 | 173 | 138 | -35 | 1.253 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 12 | Bu | 250 | 198 | -52 | 1.263 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 68 | -131 | 2.942 |
| C3H4N2 | 1H-Pyrazole | 21 | A" | 516 | 367 | -149 | 1.408 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 820 | -213 | 1.260 |
| C3H3NO | Isoxazole | 7 | A' | 1373 | 1132 | -241 | 1.213 |
| C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 412 | -127 | 1.309 |
| C2H3N3 | 1H-1,2,4-Triazole | 14 | A" | 990 | 782 | -208 | 1.265 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 397 | -243 | 1.611 |
| C2H3N3 | 1H-1,2,4-Triazole | 15 | A" | 885 | 732 | -153 | 1.209 |
| CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 406 | -172 | 1.423 |
| CH2N4 | 1H-Tetrazole | 12 | A" | 906 | 740 | -166 | 1.224 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 86 | -107 | 2.241 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 319 | -102 | 1.318 |
| C3H3N3 | 1,3,5-Triazine | 6 | A2" | 925 | 770 | -155 | 1.201 |
| N2H4 | Hydrazine | 7 | A | 377 | 309 | -68 | 1.219 |
| C2H5F | fluoroethane | 18 | A" | 243 | 186 | -57 | 1.303 |
| COFCl | Carbonic chloride fluoride | 6 | A" | 667 | 503 | -164 | 1.325 |
| COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 400 | -101 | 1.252 |
| COFCl | Carbonic chloride fluoride | 3 | A' | 776 | 641 | -135 | 1.211 |
| COFCl | Carbonic chloride fluoride | 5 | A' | 415 | 321 | -94 | 1.292 |
| CF2O | Carbonic difluoride | 3 | A1 | 584 | 439 | -145 | 1.331 |
| CF2O | Carbonic difluoride | 4 | B1 | 774 | 556 | -218 | 1.393 |
| CF2O | Carbonic difluoride | 6 | B2 | 626 | 476 | -150 | 1.315 |
| CF3CN | Acetonitrile, trifluoro- | 3 | A1 | 802 | 668 | -134 | 1.201 |
| CF3CN | Acetonitrile, trifluoro- | 8 | E | 196 | 140 | -56 | 1.398 |
| CF3CN | Acetonitrile, trifluoro- | 7 | E | 463 | 359 | -104 | 1.290 |
| CF3CN | Acetonitrile, trifluoro- | 2 | A1 | 1227 | 977 | -250 | 1.256 |
| CF3CN | Acetonitrile, trifluoro- | 4 | A1 | 522 | 398 | -124 | 1.313 |
| NH2CN | cyanamide | 5 | A' | 408 | 585 | 177 | 0.697 |
| NH2CN | cyanamide | 6 | A' | 487 | 393 | -94 | 1.241 |
| NH2CN | cyanamide | 9 | A" | 435 | 344 | -91 | 1.264 |
| HOCN | cyanic acid | 5 | A' | 460 | 355 | -105 | 1.294 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 11 | E | 540 | 424 | -116 | 1.273 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 5 | A1 | 606 | 470 | -136 | 1.290 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | A2 | 225 | 116 | -109 | 1.938 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 12 | E | 365 | 285 | -80 | 1.279 |
| C4H6O2 | 2,3-Butanedione | 10 | Ag | 369 | 292 | -77 | 1.264 |
| C4H6O2 | 2,3-Butanedione | 30 | Bu | 250 | 172 | -78 | 1.456 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 45 | -195 | 5.382 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 459 | -155 | 1.339 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | -8 | -56 | -5.659 |
| CH2CO | Ketene | 6 | B1 | 528 | 407 | -121 | 1.298 |
| CH2CO | Ketene | 9 | B2 | 433 | 360 | -73 | 1.202 |
| OCS | Carbonyl sulfide | 3 | Π | 520 | 399 | -121 | 1.302 |
| C3H6O | Oxetane | 12 | A2 | 986 | 793 | -193 | 1.243 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 115 | 54 | 0.532 |
| C3O2 | Carbon suboxide | 5 | Πg | 573 | 455 | -118 | 1.260 |
| C3O2 | Carbon suboxide | 6 | Πu | 550 | 450 | -100 | 1.224 |
| C6H4F2 | 1,4-difluorobenzene | 19 | B2u | 1633 | 1356 | -277 | 1.205 |
| CH3COF | Acetyl fluoride | 9 | A' | 598 | 490 | -108 | 1.219 |
| CH3COF | Acetyl fluoride | 15 | A" | 123 | 72 | -51 | 1.702 |
| CH3COF | Acetyl fluoride | 10 | A' | 420 | 343 | -77 | 1.225 |
| CH2CHCHClCH3 | 1-Butene, 3-chloro- | 29 | A | 245 | 202 | -43 | 1.213 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 565 | -156 | 1.275 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 80 | -251 | 4.133 |
| C5H8 | 1,4-Pentadiene | 15 | A | 421 | 338 | -83 | 1.247 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 67 | -35 | 1.526 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 266 | 129 | 0.515 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 126 | -138 | 2.095 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 238 | -113 | 1.477 |
| C6H10 | 1,5-Hexadiene | 20 | Au | 649 | 529 | -120 | 1.227 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 331 | -181 | 1.545 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 447 | -310 | 1.692 |
| CH3NO3 | Methyl nitrate | 11 | A' | 578 | 424 | -154 | 1.362 |
| CH3NO3 | Methyl nitrate | 10 | A' | 657 | 508 | -149 | 1.293 |
| CH3NO3 | Methyl nitrate | 12 | A' | 340 | 269 | -71 | 1.265 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 483 | -275 | 1.568 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 142 | -44 | 1.309 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 73 | -44 | 1.611 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 84 | -24 | 1.280 |
| CO+ | carbon monoxide cation | 1 | Σ | 2214 | 1786 | -428 | 1.240 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2819 | 1458 | 0.483 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1172 | 514 | 0.561 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2922 | 1413 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2919 | 1439 | 0.507 |
| C4H2N2 | Fumaronitrile | 18 | Bu | 148 | 120 | -28 | 1.235 |
| C3H7N | Cyclopropylamine | 27 | A" | 254 | 201 | -53 | 1.261 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 134 | -36 | 1.266 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 35 | Bu | 590 | 491 | -99 | 1.201 |
| CH3SiH3 | methyl silane | 6 | A2 | 187 | 154 | -33 | 1.210 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 545 | -147 | 1.269 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 505 | -227 | 1.451 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 110 | -86 | 1.783 |
| GeO2 | Germanium dioxide | 2 | Σu | 1062 | 777 | -284 | 1.365 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 661 | 405 | 0.388 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 229 | -49 | 1.215 |
| GeH3CH3 | methyl germane | 6 | A2 | 157 | 122 | -35 | 1.285 |
| FCN | Cyanogen fluoride | 3 | Π | 451 | 363 | -88 | 1.243 |
| Si2H6 | disilane | 4 | A1u | 131 | 83 | -48 | 1.569 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 268 | -67 | 1.250 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 42 | A" | 242 | 202 | -40 | 1.201 |
| C5H10 | Cyclopropane, 1,1-dimethyl- | 39 | B2 | 392 | 326 | -66 | 1.204 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 380 | -148 | 1.389 |
| CN+ | Cyano cation | 1 | Σ | 2033 | 1692 | -341 | 1.202 |
| C6H5O | phenoxy radical | 30 | B2 | 446 | 363 | -83 | 1.229 |
| C6H5O | phenoxy radical | 6 | A1 | 1397 | 1134 | -263 | 1.232 |
| CF2 | Difluoromethylene | 2 | A1 | 667 | 551 | -116 | 1.210 |
| CF3 | Trifluoromethyl radical | 2 | A1 | 701 | 537 | -164 | 1.305 |
| CF3 | Trifluoromethyl radical | 4 | E | 509 | 396 | -112 | 1.284 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 86 | -88 | 2.017 |
| C4H9N | Cyclobutylamine | 36 | A" | 240 | 199 | -41 | 1.206 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 199 | -148 | 1.746 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 559 | -215 | 1.385 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 343 | -273 | 1.795 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 284 | -241 | 1.847 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 487 | 253 | 0.481 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 88 | -270 | 4.084 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 834 | -302 | 1.362 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 140 | -124 | 1.879 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 817 | -452 | 1.554 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 249 | -295 | 2.182 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 636 | -249 | 1.392 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 267 | -286 | 2.071 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 182 | -203 | 2.121 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 599 | -249 | 1.417 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 183 | -205 | 2.118 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 235 | -304 | 2.295 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 924 | -578 | 1.626 |
| C3H3 | Propargyl radical | 6 | B1 | 687 | 536 | -151 | 1.281 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2436 | -1303 | 1.535 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3188 | -550 | 1.173 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 472 | -101 | 1.215 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 923 | -252 | 1.274 |
| CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 180 | -50 | 1.280 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 285 | -75 | 1.264 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 285 | -88 | 1.308 |
| SeO2 | Selenium dioxide | 3 | B2 | 966 | 736 | -229 | 1.311 |
| SeO2 | Selenium dioxide | 1 | A1 | 922 | 726 | -196 | 1.271 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 932 | -430 | 1.462 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 884 | -268 | 1.303 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 363 | -155 | 1.426 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 696 | -369 | 1.530 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 151 | -347 | 3.305 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 889 | -502 | 1.565 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 247 | -283 | 2.148 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 152 | -81 | 1.534 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 163 | -386 | 3.373 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 173 | -416 | 3.411 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 128 | -277 | 3.171 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 533 | -528 | 1.992 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 598 | -717 | 2.198 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 418 | -297 | 1.709 |
| SiO2 | silicon dioxide | 2 | Σu | 1416 | 1165 | -252 | 1.216 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 98 | -174 | 2.777 |
| BF3 | Borane, trifluoro- | 2 | A2" | 691 | 562 | -129 | 1.229 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 624 | -1037 | 2.662 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -251 | -662 | -1.636 |
| NaH | sodium hydride | 1 | Σ | 1172 | 1796 | 624 | 0.653 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2267 | -407 | 1.179 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 604 | -212 | 1.350 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 77 | -97 | 2.249 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 375 | -200 | 1.534 |
| PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 813 | -211 | 1.260 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 328 | -192 | 1.586 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 339 | -194 | 1.573 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3463 | -676 | 1.195 |
| NH3+ | ammonia cation | 2 | A2" | 903 | 653 | -250 | 1.384 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 167 | -212 | 2.269 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 886 | -271 | 1.306 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 252 | -306 | 2.212 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 791 | -345 | 1.436 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 257 | -291 | 2.130 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 603 | -278 | 1.461 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 568 | -263 | 1.463 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 204 | -83 | 1.407 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 243 | -263 | 2.085 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 229 | -192 | 1.838 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 136 | -88 | 1.642 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1160 | -292 | 1.252 |
| NaF | sodium fluoride | 1 | Σ | 536 | 769 | 233 | 0.697 |
| MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2100 | 528 | 0.749 |
| HNO3 | Nitric acid | 8 | A" | 762 | 486 | -276 | 1.567 |
| HNO3 | Nitric acid | 6 | A' | 647 | 460 | -187 | 1.406 |
| HNO3 | Nitric acid | 7 | A' | 579 | 376 | -203 | 1.542 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 119 | -75 | 1.633 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 265 | -79 | 1.297 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 1017 | -234 | 1.231 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 223 | -61 | 1.275 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 155 | -43 | 1.275 |
| H2O2 | Hydrogen peroxide | 1 | A | 3599 | 3197 | -402 | 1.126 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 118 | -253 | 3.146 |
| H2O | Water | 1 | A1 | 3657 | 3223 | -434 | 1.135 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1571 | -334 | 1.213 |
| HN3 | hydrogen azide | 5 | A' | 534 | 367 | -167 | 1.455 |
| HN3 | hydrogen azide | 6 | A" | 607 | 415 | -192 | 1.463 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 521 | -126 | 1.241 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 379 | -113 | 1.299 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 276 | -68 | 1.246 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 369 | -118 | 1.321 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 620 | -180 | 1.291 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 279 | -110 | 1.392 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 196 | -72 | 1.370 |
| AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 206 | -91 | 1.443 |
| AlF3 | Aluminum trifluoride | 4 | E' | 263 | 203 | -60 | 1.293 |
| AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 566 | -168 | 1.297 |
| AsF5 | Arsenic pentafluoride | 3 | A2" | 787 | 654 | -133 | 1.204 |
| AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 57 | -66 | 2.164 |
| AsF5 | Arsenic pentafluoride | 2 | A1' | 644 | 521 | -123 | 1.235 |
| AsF5 | Arsenic pentafluoride | 5 | E' | 811 | 621 | -190 | 1.306 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 261 | -111 | 1.426 |
| AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 299 | -101 | 1.336 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 282 | -104 | 1.370 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 578 | -245 | 1.425 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 252 | -299 | 2.185 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1137 | -349 | 1.307 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 804 | -346 | 1.431 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 904 | -339 | 1.375 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 625 | -271 | 1.433 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 231 | -178 | 1.767 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 239 | -279 | 2.165 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 172 | -218 | 2.270 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 255 | -307 | 2.203 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 161 | -105 | 1.650 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1445 | -399 | 1.276 |
| FNO3 | Fluorine nitrate | 5 | A' | 633 | 525 | -108 | 1.205 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 215 | -88 | 1.410 |
| FNO3 | Fluorine nitrate | 9 | A" | 152 | 123 | -29 | 1.232 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 450 | -259 | 1.576 |
| FNO3 | Fluorine nitrate | 6 | A' | 455 | 377 | -78 | 1.207 |
| ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 440 | -89 | 1.201 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 184 | -144 | 1.785 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 560 | -192 | 1.343 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 299 | -143 | 1.477 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 256 | -72 | 1.280 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 835 | -370 | 1.443 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 235 | -173 | 1.736 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 396 | -190 | 1.481 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 204 | -158 | 1.773 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 386 | -191 | 1.495 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 105 | -113 | 2.081 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 152 | -130 | 1.851 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 206 | -182 | 1.881 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 927 | -507 | 1.546 |
| NH2OH | hydroxylamine | 9 | A" | 386 | 197 | -189 | 1.957 |
| ZnCN | Zinc monocyanide | 2 | Σ | 418 | 715 | 297 | 0.584 |
| N2O | Nitrous oxide | 3 | Π | 589 | 382 | -207 | 1.544 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 79 | -16 | 1.200 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 207 | -50 | 1.239 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 397 | -84 | 1.212 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 183 | -83 | 1.452 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 478 | -112 | 1.235 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1069 | -253 | 1.237 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 221 | -112 | 1.510 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 126 | -61 | 1.485 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 181 | -40 | 1.221 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 121 | -29 | 1.237 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 205 | -68 | 1.330 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 195 | -66 | 1.336 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 295 | -75 | 1.254 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 230 | -69 | 1.301 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 56 | -44 | 1.780 |
| O3 | Ozone | 2 | A1 | 705 | 545 | -160 | 1.293 |
| H3BO3 | Boric acid | 4 | A" | 666 | 539 | -128 | 1.237 |
| H3BO3 | Boric acid | 9 | E' | 432 | 356 | -76 | 1.213 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 218 | -229 | 2.051 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 609 | -501 | 1.823 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 653 | -292 | 1.448 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1780 | -596 | 1.335 |
| NO2 | Nitrogen dioxide | 2 | A1 | 750 | 554 | -196 | 1.354 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1323 | -295 | 1.223 |
| N2O4 | Dinitrogen tetroxide | 6 | B1u | 755 | 543 | -212 | 1.391 |
| N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 268 | -157 | 1.586 |
| N2O4 | Dinitrogen tetroxide | 2 | Ag | 807 | 654 | -153 | 1.234 |
| N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 442 | -215 | 1.485 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 72 | -193 | 3.678 |
| N2O4 | Dinitrogen tetroxide | 4 | Au | 82 | 66 | -16 | 1.250 |
| N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 355 | -125 | 1.353 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 221 | -44 | 1.201 |
| N2O3 | Dinitrogen trioxide | 4 | A' | 773 | 635 | -138 | 1.218 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 162 | -43 | 1.266 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 118 | 55 | 0.536 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 173 | -35 | 1.203 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 241 | 117 | 0.514 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 183 | 72 | 0.609 |
| C3 | carbon trimer | 3 | Πu | 63 | 154 | 91 | 0.412 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 211 | -112 | 1.533 |
| C4 | Carbon tetramer | 5 | Πu | 160 | 121 | -39 | 1.323 |
| NaLi | lithium sodium | 1 | Σ | 257 | 367 | 110 | 0.699 |
| ClNO2 | Nitryl chloride | 4 | B1 | 652 | 452 | -200 | 1.443 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 307 | -101 | 1.330 |
| ClNO2 | Nitryl chloride | 2 | A1 | 793 | 623 | -169 | 1.271 |
| H2S2 | HSSH | 4 | A | 417 | 288 | -130 | 1.450 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 195 | -141 | 1.721 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1047 | -370 | 1.354 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 303 | -169 | 1.558 |
| F3PO | Phosphoryl fluoride | 4 | E | 991 | 765 | -226 | 1.296 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 261 | -221 | 1.846 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 636 | -237 | 1.372 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1600 | -341 | 1.213 |
| NH2- | amino anion | 3 | B2 | 3190 | 2603 | -588 | 1.226 |
| NH2- | amino anion | 1 | A1 | 3122 | 2509 | -613 | 1.244 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 319 | -104 | 1.327 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1168 | -355 | 1.304 |
| N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 285 | -79 | 1.276 |
| AlF2Cl | Aluminum chloride difluoride | 4 | B1 | 260 | 199 | -61 | 1.303 |
| AlF2Cl | Aluminum chloride difluoride | 3 | A1 | 250 | 199 | -51 | 1.259 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1092 | -268 | 1.246 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2510 | -488 | 1.194 |
| ClONO2 | Chlorine nitrate | 6 | A' | 434 | 344 | -90 | 1.261 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 460 | -251 | 1.545 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 194 | -80 | 1.412 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 89 | -34 | 1.385 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 86 | -290 | 4.393 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 181 | -399 | 3.205 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 319 | 118 | 0.631 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 963 | -237 | 1.246 |
| AlH4- | Aluminum tetrahydride anion | 3 | T2 | 1628 | 2051 | 424 | 0.794 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 906 | -260 | 1.287 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 292 | -88 | 1.300 |
| OBrO | OBrO | 2 | A1 | 312 | 204 | -109 | 1.534 |
| OBrO | OBrO | 3 | B2 | 849 | 570 | -278 | 1.488 |
| OBrO | OBrO | 1 | A1 | 799 | 616 | -184 | 1.298 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1498 | -423 | 1.282 |
| NCO | isocyanato radical | 3 | Π | 535 | 404 | -132 | 1.326 |
| Na2 | Sodium diatomic | 1 | Σg | 159 | 426 | 267 | 0.373 |
| H3+ | hydrogen trimer cation | 2 | E' | 2521 | 1776 | -746 | 1.420 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 429 | 143 | 0.666 |
| ZnCH2 | Zinc methylene | 3 | A1 | 514 | 765 | 251 | 0.672 |
| ZnCH2 | Zinc methylene | 6 | B2 | 544 | 313 | -231 | 1.739 |
| ZnCH2 | Zinc methylene | 4 | B1 | 525 | 993 | 468 | 0.529 |