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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/6-31G
Calculated values were scaled by 0.9568.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 166 | 53 | 0.681 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 372 | 113 | 0.696 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 543 | -114 | 1.209 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 333 | 133 | 0.601 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 233 | -75 | 1.321 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 217 | -116 | 1.537 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 798 | -208 | 1.261 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 290 | -92 | 1.318 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 211 | -115 | 1.548 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 174 | -88 | 1.510 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 275 | -121 | 1.441 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 319 | -146 | 1.459 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 575 | -128 | 1.223 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 215 | -79 | 1.368 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 833 | -180 | 1.216 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 364 | -132 | 1.363 |
| C6H6 | Benzene | 8 | B2g | 703 | 475 | -228 | 1.479 |
| C2H2 | Acetylene | 4 | Πg | 612 | 379 | -233 | 1.616 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 950 | -245 | 1.258 |
| CH3CN | Acetonitrile | 8 | E | 362 | 282 | -80 | 1.285 |
| CHONH2 | formamide | 12 | A" | 289 | 440 | 151 | 0.656 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 501 | -156 | 1.311 |
| CS2 | Carbon disulfide | 3 | Πu | 397 | 320 | -77 | 1.241 |
| C2H4O | Ethylene oxide | 15 | B2 | 892 | 680 | -212 | 1.311 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 136 | -30 | 1.217 |
| CH3COCl | Acetyl Chloride | 9 | A' | 445 | 360 | -85 | 1.237 |
| CCl2O | Phosgene | 2 | A1 | 567 | 462 | -105 | 1.228 |
| CCl2O | Phosgene | 5 | B2 | 849 | 705 | -144 | 1.204 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 298 | 158 | 0.471 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 523 | -109 | 1.208 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 58 | -17 | 1.287 |
| CH3COCH2CH3 | 2-Butanone | 33 | A" | 87 | 54 | -33 | 1.605 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 112 | -24 | 1.210 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 79 | -31 | 1.401 |
| C6H5CN | phenyl cyanide | 19 | B1 | 688 | 509 | -179 | 1.353 |
| C6H5CHO | benzaldehyde | 32 | A" | 688 | 461 | -227 | 1.492 |
| C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 184 | -57 | 1.307 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 87 | -22 | 1.249 |
| C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 589 | -205 | 1.349 |
| CHCCH2CH3 | 1-Butyne | 15 | A' | 197 | 142 | -55 | 1.388 |
| CHCCH2CH3 | 1-Butyne | 24 | A" | 213 | 143 | -70 | 1.490 |
| CHCCH2CH3 | 1-Butyne | 22 | A" | 630 | 516 | -114 | 1.222 |
| C3H3N | acrylonitrile | 15 | A" | 362 | 265 | -97 | 1.367 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 98 | -90 | 1.917 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 431 | -123 | 1.285 |
| C6H5Cl | chlorobenzene | 18 | B1 | 685 | 505 | -180 | 1.356 |
| C5H12 | Pentane | 23 | A2 | 131 | 105 | -26 | 1.250 |
| CH3CH2CH2CN | Butanenitrile | 28 | A" | 370 | 308 | -62 | 1.201 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 125 | -42 | 1.337 |
| C3H2N2 | Malononitrile | 15 | B2 | 366 | 290 | -76 | 1.262 |
| C3H2N2 | Malononitrile | 11 | B1 | 337 | 266 | -71 | 1.265 |
| C3H2N2 | Malononitrile | 8 | A2 | 367 | 288 | -79 | 1.276 |
| C4H5N | Pyrrole | 10 | A2 | 864 | 713 | -151 | 1.212 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 51 | -86 | 2.686 |
| C4H4N2 | Succinonitrile | 17 | Bg | 387 | 277 | -110 | 1.396 |
| C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 413 | -95 | 1.230 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 8 | -57 | 7.945 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 236 | -52 | 1.220 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 498 | -169 | 1.339 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 115 | -139 | 2.205 |
| C8H8 | cubane | 16 | T2g | 665 | 550 | -115 | 1.208 |
| C8H8 | cubane | 8 | Eu | 617 | 382 | -235 | 1.614 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 801 | -232 | 1.290 |
| C2H3N3 | 1H-1,2,4-Triazole | 14 | A" | 990 | 806 | -184 | 1.229 |
| C2H3N3 | 1H-1,2,4-Triazole | 15 | A" | 885 | 733 | -152 | 1.208 |
| CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 732 | -193 | 1.264 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 149 | -44 | 1.298 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 344 | -77 | 1.225 |
| CH2NN | diazomethane | 6 | B1 | 406 | 226 | -180 | 1.798 |
| CH2NN | diazomethane | 5 | B1 | 565 | 462 | -103 | 1.223 |
| CF3CN | Acetonitrile, trifluoro- | 8 | E | 196 | 145 | -51 | 1.353 |
| HOCN | cyanic acid | 5 | A' | 460 | 322 | -138 | 1.428 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 116 | -124 | 2.072 |
| C2N2 | Cyanogen | 4 | Πg | 503 | 401 | -102 | 1.254 |
| C2N2 | Cyanogen | 5 | Πu | 234 | 179 | -55 | 1.308 |
| C6H5F | Fluorobenzene | 15 | B1 | 997 | 826 | -171 | 1.207 |
| C6H5F | Fluorobenzene | 18 | B1 | 685 | 457 | -228 | 1.498 |
| CH2CO | Ketene | 6 | B1 | 528 | 435 | -93 | 1.213 |
| OCS | Carbonyl sulfide | 3 | Π | 520 | 399 | -121 | 1.303 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 730 | -254 | 1.348 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 584 | -161 | 1.276 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 265 | -63 | 1.236 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 630 | -185 | 1.294 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.449 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3435 | 835 | 0.757 |
| ClCN | chlorocyanogen | 3 | Π | 378 | 299 | -79 | 1.263 |
| ClCN | chlorocyanogen | 2 | Σ | 744 | 613 | -131 | 1.214 |
| C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 438 | -254 | 1.580 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 584 | -137 | 1.235 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 82 | -249 | 4.055 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 81 | -21 | 1.252 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.475 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 148 | -116 | 1.778 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 264 | -87 | 1.327 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 311 | -201 | 1.648 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 469 | -288 | 1.614 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 226 | -98 | 1.432 |
| C3H8O2S | (Methylsulphonyl)ethane | 27 | ?a | 674 | 550 | -124 | 1.225 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 340 | -151 | 1.446 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 190 | -67 | 1.354 |
| C3H8O2S | (Methylsulphonyl)ethane | 24 | ?a | 1060 | 837 | -223 | 1.266 |
| C3H8O2S | (Methylsulphonyl)ethane | 28 | ?a | 519 | 400 | -119 | 1.296 |
| C3H8O2S | (Methylsulphonyl)ethane | 30 | ?a | 384 | 304 | -80 | 1.265 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 181 | -46 | 1.251 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 191 | -49 | 1.259 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 74 | -43 | 1.580 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 399 | -110 | 1.276 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 219 | -55 | 1.254 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 47 | -61 | 2.320 |
| C6H10 | 2-Hexyne | 25 | A' | 115 | 91 | -24 | 1.270 |
| C6H10 | 2-Hexyne | 41 | A" | 88 | 71 | -17 | 1.248 |
| C6H10 | 2-Hexyne | 38 | A" | 392 | 228 | -164 | 1.720 |
| C6H10 | 2-Hexyne | 40 | A" | 220 | 141 | -79 | 1.557 |
| C4H2N2 | Fumaronitrile | 12 | Bg | 383 | 284 | -99 | 1.351 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 817 | -172 | 1.211 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 24 | Bg | 217 | 174 | -43 | 1.249 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 695 | -214 | 1.308 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 947 | -216 | 1.229 |
| BeO | beryllium oxide | 1 | Σ | 1457 | 1213 | -244 | 1.202 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 99 | -97 | 1.978 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 451 | 195 | 0.569 |
| FCN | Cyanogen fluoride | 3 | Π | 451 | 310 | -141 | 1.455 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 216 | 72 | 0.666 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 96 | -75 | 1.782 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 331 | -125 | 1.379 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 596 | -134 | 1.224 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 277 | -58 | 1.210 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 568 | -190 | 1.335 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 233 | -128 | 1.547 |
| C2H | Ethynyl radical | 3 | Π | 372 | 774 | 403 | 0.480 |
| CF2 | Difluoromethylene | 2 | A1 | 667 | 554 | -113 | 1.205 |
| CH3 | Methyl radical | 2 | A2" | 606 | 456 | -150 | 1.329 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 211 | -136 | 1.645 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 570 | -203 | 1.356 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 384 | -231 | 1.602 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 324 | -201 | 1.622 |
| COHCl | Formyl chloride | 5 | A' | 457 | 376 | -81 | 1.216 |
| COHCl | Formyl chloride | 4 | A' | 739 | 613 | -126 | 1.205 |
| HCO | Formyl radical | 1 | A' | 2434 | 3145 | 710 | 0.774 |
| HCO | Formyl radical | 2 | A' | 1868 | 2330 | 461 | 0.802 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 83 | -275 | 4.313 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 862 | -274 | 1.318 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 108 | -156 | 2.451 |
| ClNO | Nitrosyl chloride | 2 | A' | 596 | 477 | -119 | 1.249 |
| ClNO | Nitrosyl chloride | 3 | A' | 332 | 273 | -59 | 1.217 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 999 | -270 | 1.270 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 366 | -178 | 1.487 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 661 | -224 | 1.339 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 353 | -200 | 1.569 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 223 | -162 | 1.723 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 629 | -219 | 1.347 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 229 | -159 | 1.695 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 330 | -209 | 1.631 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1154 | -348 | 1.302 |
| HCCF | Fluoroacetylene | 5 | Π | 367 | 188 | -179 | 1.951 |
| CH3CO | Acetyl radical | 3 | A' | 1875 | 2422 | 547 | 0.774 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3124 | -615 | 1.197 |
| CCl | carbon monochloride | 1 | Σ | 877 | 670 | -207 | 1.309 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 154 | -34 | 1.223 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 432 | -95 | 1.220 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 490 | -100 | 1.204 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 269 | -91 | 1.338 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 918 | -233 | 1.254 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 383 | -134 | 1.350 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 845 | -220 | 1.260 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 292 | -206 | 1.708 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 362 | -168 | 1.463 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 345 | -124 | 1.359 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 389 | -167 | 1.429 |
| KCl | Potassium Chloride | 1 | Σ | 281 | 233 | -48 | 1.207 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 235 | -98 | 1.418 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 98 | -220 | 3.240 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 142 | -91 | 1.637 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 252 | -297 | 2.174 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 343 | -246 | 1.718 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 189 | -216 | 2.137 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 818 | -243 | 1.296 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 832 | -483 | 1.580 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 386 | -329 | 1.853 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 135 | -138 | 2.022 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 340 | -71 | 1.208 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 649 | -167 | 1.258 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 428 | -147 | 1.342 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 368 | -152 | 1.413 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 396 | -137 | 1.345 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3624 | -515 | 1.142 |
| NH3 | Ammonia | 2 | A1 | 950 | 672 | -278 | 1.413 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 228 | -150 | 1.658 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 345 | -213 | 1.617 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 928 | -208 | 1.224 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 373 | -176 | 1.471 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 640 | -241 | 1.377 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 592 | -239 | 1.404 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 153 | -135 | 1.879 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 331 | -175 | 1.528 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 295 | -127 | 1.429 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 148 | -76 | 1.516 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1164 | -288 | 1.247 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 300 | -192 | 1.639 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 89 | -105 | 2.183 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 212 | -132 | 1.623 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 292 | -163 | 1.556 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 177 | -107 | 1.601 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 392 | -112 | 1.286 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 191 | -61 | 1.321 |
| PCl3 | Phosphorus trichloride | 3 | E | 482 | 398 | -84 | 1.211 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 139 | -59 | 1.429 |
| N2 | Nitrogen diatomic | 1 | Σg | 2359 | 1875 | -484 | 1.258 |
| O2 | Oxygen diatomic | 1 | Σg | 1580 | 878 | -702 | 1.799 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 201 | -1705 | 9.489 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 424 | -136 | 1.320 |
| HNO2 | Nitrous acid | 2 | A' | 1700 | 1377 | -323 | 1.235 |
| HNO2 | Nitrous acid | 5 | A' | 596 | 453 | -142 | 1.314 |
| HNO2 | Nitrous acid | 4 | A' | 790 | 645 | -145 | 1.225 |
| HN3 | hydrogen azide | 6 | A" | 607 | 439 | -168 | 1.383 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 901 | -250 | 1.277 |
| F2O | Difluorine monoxide | 1 | A1 | 928 | 765 | -163 | 1.214 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 352 | -109 | 1.309 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 519 | -128 | 1.246 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 381 | -111 | 1.291 |
| NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 828 | -204 | 1.247 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 256 | -88 | 1.343 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 364 | -123 | 1.339 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 688 | -204 | 1.297 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 390 | -142 | 1.366 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 387 | -88 | 1.228 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 294 | -59 | 1.200 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 75 | -153 | 3.046 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 324 | -65 | 1.201 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 213 | -55 | 1.255 |
| FNO | Nitrosyl fluoride | 3 | A' | 520 | 432 | -88 | 1.204 |
| FNO3 | Fluorine nitrate | 5 | A' | 633 | 446 | -187 | 1.419 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 210 | -93 | 1.443 |
| FNO3 | Fluorine nitrate | 9 | A" | 152 | 101 | -51 | 1.505 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 551 | -158 | 1.287 |
| FNO3 | Fluorine nitrate | 6 | A' | 455 | 310 | -145 | 1.468 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 180 | -101 | 1.563 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 420 | -167 | 1.399 |
| BrF5 | bromine pentafluoride | 5 | B2 | 535 | 427 | -108 | 1.254 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 308 | -107 | 1.348 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 492 | -191 | 1.389 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 222 | -90 | 1.404 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 283 | -86 | 1.302 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 166 | -71 | 1.431 |
| ClF+ | clorine monofluoride cation | 1 | Σ | 870 | 1792 | 922 | 0.486 |
| ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 349 | -180 | 1.517 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 207 | -121 | 1.586 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 578 | -174 | 1.301 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 282 | -160 | 1.570 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 185 | -143 | 1.777 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 233 | -63 | 1.270 |
| Cl2O | Dichlorine monoxide | 1 | A1 | 639 | 494 | -145 | 1.295 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 203 | -205 | 2.008 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 367 | -219 | 1.595 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 205 | -157 | 1.763 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 407 | -170 | 1.417 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 106 | -112 | 2.062 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 150 | -132 | 1.878 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 201 | -187 | 1.928 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1187 | -247 | 1.208 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 131 | -81 | 1.618 |
| BrOCl | BrOCl | 2 | A' | 560 | 447 | -112 | 1.250 |
| N2O | Nitrous oxide | 3 | Π | 589 | 369 | -220 | 1.596 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 69 | -26 | 1.386 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 376 | -90 | 1.239 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 174 | -70 | 1.403 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 144 | -58 | 1.401 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 380 | -166 | 1.435 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 378 | -83 | 1.219 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 207 | -47 | 1.229 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 405 | -94 | 1.231 |
| SiHCl3 | Trichlorosilane | 6 | E | 176 | 143 | -33 | 1.231 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 278 | -71 | 1.255 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 200 | -57 | 1.285 |
| NCl3 | nitrogen trichloride | 1 | A1 | 538 | 417 | -121 | 1.291 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 499 | -143 | 1.287 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 338 | -143 | 1.423 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 191 | -75 | 1.391 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 427 | -163 | 1.381 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 242 | -91 | 1.377 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 130 | -57 | 1.434 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 181 | -40 | 1.222 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 337 | -87 | 1.256 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 118 | -32 | 1.266 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 357 | -108 | 1.304 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 62 | -38 | 1.613 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 285 | -110 | 1.388 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 230 | -140 | 1.607 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 223 | -76 | 1.344 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 434 | -158 | 1.364 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 193 | -80 | 1.414 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 189 | -72 | 1.380 |
| O3 | Ozone | 3 | B2 | 1042 | 2908 | 1865 | 0.358 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 322 | -125 | 1.389 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 608 | -502 | 1.825 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 753 | -192 | 1.256 |
| GeCl2 | Germanium dichloride | 1 | A1 | 409 | 331 | -78 | 1.235 |
| SiO | Silicon monoxide | 1 | Σ | 1242 | 958 | -284 | 1.296 |
| NO | Nitric oxide | 1 | Σ | 1904 | 4352 | 2447 | 0.438 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1682 | -695 | 1.413 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2057 | 439 | 0.787 |
| N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 329 | -96 | 1.290 |
| N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 518 | -139 | 1.267 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 128 | -137 | 2.067 |
| N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 369 | -111 | 1.302 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 207 | -58 | 1.283 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 131 | -74 | 1.567 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 169 | 106 | 0.373 |
| N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 482 | -145 | 1.302 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 146 | -62 | 1.423 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 405 | -130 | 1.320 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 396 | -129 | 1.327 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 692 | -527 | 1.761 |
| NS+ | nitrogen sulfide cation | 1 | Σ | 1415 | 763 | -652 | 1.855 |
| C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 475 | -150 | 1.317 |
| C5H5- | cylopentadienyl anion | 14 | E2" | 600 | 431 | -169 | 1.393 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 2387 | 1060 | 0.556 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 586 | 233 | 0.602 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 494 | -115 | 1.233 |
| P2 | Phosphorus diatomic | 1 | Σg | 781 | 514 | -267 | 1.519 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 419 | -181 | 1.432 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 246 | -115 | 1.469 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 316 | -151 | 1.478 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 271 | -115 | 1.424 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 415 | -324 | 1.782 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 559 | -286 | 1.511 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 936 | -304 | 1.325 |
| SiS | silicon monosulfide | 1 | Σ | 750 | 607 | -142 | 1.234 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -945 | -1539 | -0.629 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 454 | -127 | 1.280 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 207 | -74 | 1.355 |
| Si2 | Silicon diatomic | 1 | Σg | 511 | 397 | -114 | 1.288 |
| ClNO2 | Nitryl chloride | 3 | A1 | 364 | 270 | -93 | 1.345 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 325 | -83 | 1.255 |
| H2S2 | HSSH | 3 | A | 515 | 402 | -112 | 1.280 |
| H2S2 | HSSH | 4 | A | 417 | 320 | -97 | 1.304 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 447 | -104 | 1.233 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 235 | -101 | 1.430 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 360 | -112 | 1.311 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 339 | -143 | 1.420 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 699 | -174 | 1.249 |
| AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 368 | -82 | 1.223 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 514 | -234 | 1.454 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 153 | -48 | 1.312 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 418 | -91 | 1.219 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 419 | -102 | 1.244 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 382 | -100 | 1.261 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1654 | -521 | 1.315 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 344 | -79 | 1.228 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1167 | -356 | 1.305 |
| N2F2 | Dinitrogen difluoride, (E)- | 3 | Ag | 603 | 489 | -114 | 1.234 |
| N2F2 | Dinitrogen difluoride, (E)- | 2 | Ag | 1018 | 821 | -197 | 1.240 |
| N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 300 | -64 | 1.212 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 251 | -104 | 1.414 |
| HPO | HPO | 3 | A' | 986 | 786 | -200 | 1.254 |
| HPO | HPO | 2 | A' | 1188 | 891 | -297 | 1.333 |
| BrF+ | bromine fluoride cation | 1 | Σ | 750 | 1524 | 774 | 0.492 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 417 | -119 | 1.285 |
| H3O+ | hydronium | 2 | A1 | 954 | 528 | -427 | 1.809 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 487 | -145 | 1.298 |
| HNO | Nitrosyl hydride | 3 | A' | 1501 | 1152 | -349 | 1.303 |
| PO- | phosphorus monoxide anion | 1 | Σ | 1000 | 808 | -192 | 1.237 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 941 | -292 | 1.311 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 924 | -481 | 1.521 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 720 | -259 | 1.360 |
| ClONO2 | Chlorine nitrate | 6 | A' | 434 | 268 | -166 | 1.616 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 559 | -152 | 1.272 |
| ClONO2 | Chlorine nitrate | 4 | A' | 780 | 633 | -147 | 1.232 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 181 | -92 | 1.510 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 89 | -35 | 1.387 |
| ClONO2 | Chlorine nitrate | 5 | A' | 563 | 399 | -164 | 1.411 |
| ClO | Monochlorine monoxide | 1 | Σ | 854 | 1224 | 370 | 0.697 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 555 | 179 | 0.677 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 4177 | 2690 | 0.356 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 995 | 416 | 0.582 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 291 | -77 | 1.263 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 611 | -151 | 1.247 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 2828 | 886 | 0.687 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 862 | -191 | 1.221 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 451 | -126 | 1.280 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 1002 | 588 | 0.413 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 431 | 229 | 0.468 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 2924 | 1481 | 0.494 |
| PN | Phosphorus mononitride | 1 | Σ | 1337 | 772 | -565 | 1.732 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 822 | -378 | 1.460 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 382 | -88 | 1.230 |
| BCl | boron monochloride | 1 | Σ | 840 | 650 | -190 | 1.293 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 293 | -87 | 1.296 |
| OBrO | OBrO | 3 | B2 | 849 | 575 | -274 | 1.477 |
| BrOBr | Bromine oxide | 1 | A1 | 533 | 411 | -122 | 1.297 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 477 | -248 | 1.520 |
| GeH2 | germylene | 1 | A1 | 1856 | 919 | -937 | 2.020 |
| H3+ | hydrogen trimer cation | 1 | A1' | 3178 | 3585 | 407 | 0.886 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 314 | 263 | 0.163 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 513 | -149 | 1.290 |
| ClS2 | Sulfur chloride | 3 | A' | 196 | 157 | -39 | 1.249 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 623 | 308 | 0.505 |
| BrONO | Bromine nitrite | 2 | A' | 836 | 637 | -199 | 1.313 |
| BrONO | Bromine nitrite | 4 | A' | 391 | 288 | -103 | 1.360 |