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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
MP2FC/3-21G
Calculated values were scaled by 0.9545.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CCl4 | Carbon tetrachloride | 1 | A1 | 459 | 373 | -86 | 1.231 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 541 | -116 | 1.214 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 364 | 164 | 0.549 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 110 | 33 | 0.698 |
| CHCl3 | Chloroform | 2 | A1 | 680 | 562 | -118 | 1.211 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 254 | -54 | 1.213 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 228 | -105 | 1.458 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 305 | -77 | 1.254 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 538 | -134 | 1.250 |
| CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 567 | -128 | 1.226 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 203 | -123 | 1.608 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 171 | -91 | 1.528 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 283 | -113 | 1.401 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 325 | -140 | 1.432 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 562 | -141 | 1.250 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 244 | -50 | 1.204 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 629 | -142 | 1.225 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 412 | -84 | 1.205 |
| C2H2 | Acetylene | 4 | Πg | 612 | 487 | -125 | 1.257 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 959 | -236 | 1.247 |
| CH3CCH | propyne | 10 | E | 328 | 235 | -93 | 1.394 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 540 | -116 | 1.216 |
| CH3SCH3 | Dimethyl sulfide | 7 | A1 | 282 | 234 | -48 | 1.206 |
| C2H4O | Ethylene oxide | 15 | B2 | 892 | 725 | -167 | 1.231 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 4 | A1 | 603 | 502 | -101 | 1.202 |
| CH3COCl | Acetyl Chloride | 8 | A' | 604 | 501 | -103 | 1.204 |
| CH3COCl | Acetyl Chloride | 9 | A' | 445 | 341 | -104 | 1.303 |
| CCl2O | Phosgene | 6 | B2 | 440 | 353 | -87 | 1.245 |
| CCl2O | Phosgene | 2 | A1 | 567 | 422 | -145 | 1.345 |
| CCl2O | Phosgene | 5 | B2 | 849 | 638 | -211 | 1.331 |
| CHF2Cl | difluorochloromethane | 4 | A' | 812 | 668 | -144 | 1.215 |
| CHF2Cl | difluorochloromethane | 9 | A" | 366 | 303 | -63 | 1.207 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 330 | -83 | 1.251 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 292 | 152 | 0.479 |
| CBrCl3 | Methane, bromotrichloro- | 2 | A1 | 422 | 347 | -75 | 1.217 |
| CFCl3 | Trichloromonofluoromethane | 2 | A1 | 535 | 417 | -118 | 1.284 |
| CFCl3 | Trichloromonofluoromethane | 3 | A1 | 350 | 290 | -60 | 1.207 |
| CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 366 | -92 | 1.251 |
| CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 356 | -90 | 1.253 |
| CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 357 | -80 | 1.223 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 375 | -101 | 1.270 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 515 | -117 | 1.226 |
| CH3COCH2CH3 | 2-Butanone | 33 | A" | 87 | 68 | -19 | 1.285 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 98 | -38 | 1.394 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 87 | -23 | 1.271 |
| C10H8 | naphthalene | 27 | B2g | 770 | 529 | -241 | 1.457 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 300 | -77 | 1.257 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 94 | -94 | 2.003 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 442 | -113 | 1.255 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 194 | 67 | 0.654 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 88 | -42 | 1.486 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 26 | -111 | 5.286 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 225 | -63 | 1.281 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 527 | -140 | 1.266 |
| C2Cl4 | Tetrachloroethylene | 2 | Ag | 447 | 369 | -78 | 1.211 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 126 | -128 | 2.015 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 11 | Bu | 828 | 687 | -141 | 1.206 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 834 | -199 | 1.238 |
| C3H3NO | Isoxazole | 7 | A' | 1373 | 1130 | -243 | 1.215 |
| CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 776 | -193 | 1.249 |
| CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 702 | -223 | 1.318 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 348 | -73 | 1.209 |
| C4H4N2 | Pyridazine | 8 | A1 | 964 | 757 | -207 | 1.273 |
| CH2NN | diazomethane | 6 | B1 | 406 | 251 | -155 | 1.620 |
| COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 394 | -107 | 1.272 |
| COFCl | Carbonic chloride fluoride | 5 | A' | 415 | 340 | -75 | 1.220 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 94 | -146 | 2.556 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 70 | 22 | 0.686 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 801 | -183 | 1.229 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 612 | -133 | 1.218 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.276 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 638 | -177 | 1.278 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 110 | -52 | 1.471 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3344 | 744 | 0.777 |
| CH3CCCH3 | 2-Butyne | 12 | E' | 213 | 175 | -38 | 1.220 |
| CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 192 | -179 | 1.937 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 923 | -305 | 1.331 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 804 | -214 | 1.266 |
| C3H6O | Oxetane | 8 | A1 | 908 | 746 | -162 | 1.217 |
| C3H6O | Oxetane | 18 | B1 | 90 | 25 | -65 | 3.554 |
| ClCN | chlorocyanogen | 2 | Σ | 744 | 601 | -143 | 1.238 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -100 | -234 | -1.340 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 332 | 151 | 0.544 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 588 | -133 | 1.226 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 84 | -247 | 3.957 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 80 | -22 | 1.274 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 298 | 161 | 0.459 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 149 | -115 | 1.777 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 267 | -84 | 1.313 |
| CH2FCl | fluorochloromethane | 6 | A' | 385 | 311 | -74 | 1.239 |
| CH2FCl | fluorochloromethane | 5 | A' | 760 | 614 | -146 | 1.238 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 314 | -198 | 1.632 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 476 | -281 | 1.589 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 237 | -87 | 1.365 |
| C3H8O2S | (Methylsulphonyl)ethane | 27 | ?a | 674 | 550 | -124 | 1.225 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 373 | -118 | 1.316 |
| C3H8O2S | (Methylsulphonyl)ethane | 26 | ?a | 769 | 628 | -141 | 1.225 |
| C3H8O2S | (Methylsulphonyl)ethane | 30 | ?a | 384 | 315 | -69 | 1.219 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 624 | -134 | 1.215 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 178 | -49 | 1.277 |
| CH3ONO | Methyl nitrite | 5 | A' | 1408 | 1120 | -288 | 1.257 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 186 | -54 | 1.287 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 75 | -42 | 1.560 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 398 | -111 | 1.280 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 219 | -55 | 1.254 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 62 | -46 | 1.745 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 796 | -193 | 1.242 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 24 | Bg | 217 | 179 | -38 | 1.209 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 560 | -132 | 1.235 |
| C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 731 | 227 | 0.689 |
| C4H4 | cyclobutadiene | 14 | B2u | 719 | 576 | -143 | 1.249 |
| MgO | magnesium oxide | 1 | Σ | 785 | 1197 | 412 | 0.656 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | -106 | -302 | -1.840 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 448 | 192 | 0.572 |
| FCN | Cyanogen fluoride | 3 | Π | 451 | 357 | -94 | 1.264 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 223 | 79 | 0.647 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 111 | -60 | 1.545 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 335 | -121 | 1.361 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 579 | -151 | 1.261 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 266 | -70 | 1.262 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 546 | -212 | 1.388 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 433 | -95 | 1.219 |
| CN | Cyano radical | 1 | Σ | 2069 | 2495 | 427 | 0.829 |
| C2H | Ethynyl radical | 3 | Π | 372 | 772 | 400 | 0.482 |
| CH3 | Methyl radical | 2 | A2" | 606 | 403 | -203 | 1.504 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 250 | -97 | 1.388 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 453 | -163 | 1.359 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 384 | -141 | 1.368 |
| COHCl | Formyl chloride | 5 | A' | 457 | 342 | -115 | 1.335 |
| COHCl | Formyl chloride | 4 | A' | 739 | 571 | -168 | 1.295 |
| HCO | Formyl radical | 1 | A' | 2434 | 3035 | 600 | 0.802 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 86 | -272 | 4.187 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 36 | B2 | 243 | 349 | 106 | 0.696 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 845 | -291 | 1.344 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 120 | -144 | 2.205 |
| ClNO | Nitrosyl chloride | 2 | A' | 596 | 495 | -101 | 1.205 |
| ClNO | Nitrosyl chloride | 3 | A' | 332 | 275 | -57 | 1.206 |
| ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1366 | -434 | 1.317 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 415 | -129 | 1.309 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 405 | -148 | 1.366 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 272 | -113 | 1.414 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 279 | -109 | 1.391 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 371 | -168 | 1.451 |
| H2CCCCH2 | Butatriene | 16 | B3g | 330 | 219 | -111 | 1.506 |
| H2CCCCH2 | Butatriene | 10 | B2g | 544 | 195 | -349 | 2.791 |
| H2CCCCH2 | Butatriene | 18 | B3u | 215 | 176 | -39 | 1.223 |
| CS | carbon monosulfide | 1 | Σ | 1285 | 1053 | -232 | 1.220 |
| CH3CO | Acetyl radical | 3 | A' | 1875 | 2402 | 527 | 0.781 |
| CCl3 | Trichloromethyl radical | 3 | E | 898 | 741 | -157 | 1.213 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2691 | -1048 | 1.389 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3224 | -514 | 1.159 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2694 | -420 | 1.156 |
| CCl | carbon monochloride | 1 | Σ | 877 | 626 | -251 | 1.401 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 901 | -274 | 1.304 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 425 | -102 | 1.241 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 482 | -108 | 1.224 |
| CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1027 | 324 | 0.685 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 901 | -251 | 1.278 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 412 | -106 | 1.256 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 872 | -193 | 1.221 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 301 | -197 | 1.655 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 407 | -123 | 1.301 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 375 | -94 | 1.251 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 516 | 183 | 0.646 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 539 | 221 | 0.590 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 189 | -44 | 1.233 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 329 | -220 | 1.670 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 392 | -197 | 1.501 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 239 | -166 | 1.698 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 859 | -202 | 1.235 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 986 | -329 | 1.334 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 465 | -250 | 1.538 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 34 | -238 | 7.932 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 2078 | 416 | 0.800 |
| HCl | Hydrogen chloride | 1 | Σ | 2991 | 2560 | -431 | 1.168 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2249 | -424 | 1.189 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 417 | -103 | 1.248 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3584 | -555 | 1.155 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 265 | -113 | 1.426 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 405 | -153 | 1.377 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 435 | -114 | 1.261 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 685 | -147 | 1.214 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 170 | -117 | 1.689 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 383 | -123 | 1.321 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 147 | -77 | 1.528 |
| HNO3 | Nitric acid | 8 | A" | 762 | 623 | -139 | 1.224 |
| HNO3 | Nitric acid | 4 | A' | 1325 | 1079 | -246 | 1.228 |
| HNO3 | Nitric acid | 7 | A' | 579 | 469 | -110 | 1.234 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 306 | -186 | 1.610 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 80 | -114 | 2.422 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 215 | -129 | 1.597 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 307 | -148 | 1.484 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 195 | -89 | 1.454 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 384 | -120 | 1.311 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 179 | -73 | 1.410 |
| PCl3 | Phosphorus trichloride | 3 | E | 482 | 389 | -93 | 1.239 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 135 | -63 | 1.467 |
| N2 | Nitrogen diatomic | 1 | Σg | 2359 | 1764 | -595 | 1.337 |
| O2 | Oxygen diatomic | 1 | Σg | 1580 | 920 | -660 | 1.717 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 672 | -1234 | 2.838 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 428 | -132 | 1.307 |
| HNO2 | Nitrous acid | 2 | A' | 1700 | 1256 | -444 | 1.354 |
| HN3 | hydrogen azide | 6 | A" | 607 | 485 | -122 | 1.252 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 885 | -266 | 1.301 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 370 | -91 | 1.245 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 524 | -123 | 1.234 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 386 | -106 | 1.273 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 435 | -97 | 1.222 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 127 | -101 | 1.801 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 655 | 203 | 0.690 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 391 | -160 | 1.410 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 302 | -107 | 1.355 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 375 | -143 | 1.380 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 270 | -120 | 1.446 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 421 | -141 | 1.336 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 186 | -80 | 1.432 |
| KF | Potassium Fluoride | 1 | Σ | 428 | 348 | -80 | 1.230 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1213 | -631 | 1.520 |
| FNO3 | Fluorine nitrate | 5 | A' | 633 | 518 | -115 | 1.222 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 252 | -51 | 1.204 |
| FNO3 | Fluorine nitrate | 9 | A" | 152 | 114 | -39 | 1.339 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 574 | -135 | 1.236 |
| FNO3 | Fluorine nitrate | 2 | A' | 1301 | 1052 | -249 | 1.237 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 191 | -90 | 1.474 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 333 | -82 | 1.247 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 249 | -63 | 1.255 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 184 | -53 | 1.287 |
| ClF+ | clorine monofluoride cation | 1 | Σ | 870 | 1625 | 755 | 0.535 |
| ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 363 | -166 | 1.456 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 224 | -104 | 1.467 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 556 | -196 | 1.352 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 292 | -150 | 1.512 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 221 | -107 | 1.485 |
| Cl2O | Dichlorine monoxide | 1 | A1 | 639 | 515 | -124 | 1.241 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 243 | -53 | 1.216 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 214 | -194 | 1.908 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 364 | -222 | 1.611 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 199 | -163 | 1.817 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 436 | -141 | 1.322 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 100 | -118 | 2.173 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 140 | -142 | 2.011 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 209 | -179 | 1.852 |
| N2O | Nitrous oxide | 2 | Σ | 1285 | 980 | -305 | 1.311 |
| N2O | Nitrous oxide | 3 | Π | 589 | 461 | -128 | 1.278 |
| N2O | Nitrous oxide | 1 | Σ | 2224 | 1807 | -417 | 1.231 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 62 | -33 | 1.534 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 361 | -105 | 1.291 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 163 | -81 | 1.493 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 134 | -68 | 1.505 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 385 | -161 | 1.420 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 206 | -48 | 1.232 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 401 | -98 | 1.245 |
| SiHCl3 | Trichlorosilane | 5 | E | 600 | 499 | -101 | 1.202 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 278 | -71 | 1.255 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 199 | -58 | 1.292 |
| NCl3 | nitrogen trichloride | 1 | A1 | 538 | 433 | -105 | 1.241 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 532 | -110 | 1.207 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 325 | -156 | 1.480 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 181 | -85 | 1.471 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 411 | -179 | 1.437 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 244 | -89 | 1.363 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 128 | -59 | 1.458 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 184 | -37 | 1.201 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 337 | -87 | 1.259 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 427 | -165 | 1.385 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 186 | -87 | 1.468 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 181 | -80 | 1.441 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 239 | -131 | 1.551 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 211 | -88 | 1.415 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 276 | -119 | 1.433 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 56 | -44 | 1.787 |
| O3 | Ozone | 3 | B2 | 1042 | 2974 | 1932 | 0.350 |
| HBr+ | hydrogen bromide cation | 1 | Σ | 2442 | 2038 | -404 | 1.198 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 335 | -112 | 1.335 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 651 | -459 | 1.705 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 706 | -239 | 1.339 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 131 | -29 | 1.225 |
| SiO | Silicon monoxide | 1 | Σ | 1242 | 1007 | -235 | 1.233 |
| NO | Nitric oxide | 1 | Σ | 1904 | 4240 | 2336 | 0.449 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1442 | -935 | 1.648 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 3081 | 1463 | 0.525 |
| N2O4 | Dinitrogen tetroxide | 1 | Ag | 1383 | 1134 | -249 | 1.220 |
| N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 347 | -78 | 1.223 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 124 | -141 | 2.143 |
| N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 995 | -266 | 1.267 |
| N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1234 | -418 | 1.338 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 106 | -99 | 1.931 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 188 | 125 | 0.335 |
| N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 507 | -120 | 1.236 |
| N2O3 | Dinitrogen trioxide | 3 | A' | 1305 | 1034 | -271 | 1.262 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 137 | -71 | 1.517 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 406 | -129 | 1.318 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 395 | -130 | 1.330 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 685 | -534 | 1.779 |
| NS+ | nitrogen sulfide cation | 1 | Σ | 1415 | 791 | -624 | 1.788 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 76 | -36 | 1.475 |
| FO | Oxygen monofluoride | 1 | Σ | 1053 | 1758 | 705 | 0.599 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 322 | 134 | 0.584 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 1913 | 585 | 0.694 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 603 | 250 | 0.585 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 405 | -204 | 1.505 |
| P2 | Phosphorus diatomic | 1 | Σg | 781 | 470 | -311 | 1.661 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 432 | -168 | 1.389 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 249 | -112 | 1.450 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 315 | -152 | 1.485 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 276 | -109 | 1.394 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 351 | -388 | 2.108 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 497 | -347 | 1.699 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 956 | -284 | 1.298 |
| SiS | silicon monosulfide | 1 | Σ | 750 | 595 | -154 | 1.259 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -1213 | -1808 | -0.490 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 435 | -146 | 1.336 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 197 | -84 | 1.429 |
| Si2 | Silicon diatomic | 1 | Σg | 511 | 365 | -146 | 1.401 |
| ClNO2 | Nitryl chloride | 4 | B1 | 652 | 523 | -129 | 1.246 |
| ClNO2 | Nitryl chloride | 3 | A1 | 364 | 269 | -95 | 1.351 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 301 | -107 | 1.357 |
| ClNO2 | Nitryl chloride | 1 | A1 | 1267 | 1027 | -241 | 1.235 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 437 | -114 | 1.262 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 280 | -56 | 1.202 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 378 | -104 | 1.275 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 152 | -48 | 1.318 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 407 | -102 | 1.250 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 409 | -113 | 1.276 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 401 | -81 | 1.203 |
| NH2- | amino anion | 3 | B2 | 3190 | 2655 | -536 | 1.202 |
| NH2- | amino anion | 1 | A1 | 3122 | 2600 | -522 | 1.201 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1678 | -497 | 1.297 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 344 | -79 | 1.230 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 922 | -601 | 1.652 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 290 | -65 | 1.225 |
| HPO | HPO | 2 | A' | 1188 | 942 | -246 | 1.261 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 467 | -114 | 1.244 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 758 | -602 | 1.794 |
| BrF+ | bromine fluoride cation | 1 | Σ | 750 | 1267 | 517 | 0.592 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 408 | -127 | 1.312 |
| H3O+ | hydronium | 2 | A1 | 954 | 341 | -613 | 2.797 |
| HNO | Nitrosyl hydride | 3 | A' | 1501 | 999 | -502 | 1.502 |
| PO- | phosphorus monoxide anion | 1 | Σ | 1000 | 777 | -223 | 1.286 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 611 | -622 | 2.019 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 948 | -457 | 1.482 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 799 | -180 | 1.225 |
| ClONO2 | Chlorine nitrate | 6 | A' | 434 | 348 | -86 | 1.247 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 577 | -135 | 1.234 |
| ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1019 | -273 | 1.268 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 212 | -62 | 1.292 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 95 | -29 | 1.304 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 5807 | 4320 | 0.256 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 1135 | 556 | 0.510 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 294 | -74 | 1.250 |
| N2H2 | trans-diazine | 3 | Ag | 1529 | 1092 | -437 | 1.400 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 615 | -147 | 1.239 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 2802 | 859 | 0.693 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 443 | -134 | 1.302 |
| PN | Phosphorus mononitride | 1 | Σ | 1337 | 822 | -515 | 1.626 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 869 | -331 | 1.380 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 480 | -102 | 1.213 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 376 | -94 | 1.251 |
| BCl | boron monochloride | 1 | Σ | 840 | 628 | -212 | 1.338 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 283 | -97 | 1.342 |
| OBrO | OBrO | 3 | B2 | 849 | 677 | -171 | 1.253 |
| BrOBr | Bromine oxide | 1 | A1 | 533 | 425 | -108 | 1.253 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 438 | -288 | 1.657 |
| GeH2 | germylene | 1 | A1 | 1856 | 879 | -977 | 2.112 |
| H3+ | hydrogen trimer cation | 1 | A1' | 3178 | 3580 | 401 | 0.888 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 327 | 276 | 0.156 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 445 | 159 | 0.642 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 610 | 295 | 0.516 |
| BrONO | Bromine nitrite | 2 | A' | 836 | 687 | -149 | 1.217 |
| BrONO | Bromine nitrite | 1 | A' | 1723 | 1178 | -545 | 1.463 |