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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
BLYP/6-31G
Calculated values were scaled by 0.9924.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CCl4 | Carbon tetrachloride | 3 | T2 | 776 | 633 | -143 | 1.225 |
| NH2CONH2 | Urea | 9 | A2 | 233 | 117 | -116 | 1.989 |
| NH2CONH2 | Urea | 16 | B2 | 1393 | 3629 | 2236 | 0.384 |
| NH2CONH2 | Urea | 17 | B2 | 1004 | 3481 | 2477 | 0.288 |
| NH2CONH2 | Urea | 18 | B2 | 543 | 973 | 430 | 0.558 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 421 | 162 | 0.614 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 541 | -116 | 1.215 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 66 | -27 | 1.399 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 341 | 141 | 0.587 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 52 | -25 | 1.481 |
| CHCl3 | Chloroform | 5 | E | 774 | 623 | -151 | 1.243 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 187 | -139 | 1.739 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 145 | -117 | 1.807 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 254 | -142 | 1.560 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 281 | -184 | 1.655 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 490 | -213 | 1.433 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 198 | -96 | 1.482 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1021 | -248 | 1.243 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 560 | -211 | 1.376 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 779 | -234 | 1.300 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 330 | -166 | 1.502 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 10 | E | 724 | 581 | -143 | 1.245 |
| CH3Cl | Methyl chloride | 3 | A1 | 732 | 609 | -123 | 1.202 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 954 | -241 | 1.252 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 589 | -191 | 1.323 |
| CH2ClBr | Methane, bromochloro- | 4 | A' | 744 | 605 | -139 | 1.229 |
| CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 627 | -146 | 1.233 |
| CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 611 | -147 | 1.241 |
| CHONH2 | formamide | 12 | A" | 289 | 495 | 206 | 0.583 |
| C2H4O | Ethylene oxide | 15 | B2 | 892 | 691 | -201 | 1.290 |
| CH3CHClCH3 | Propane, 2-chloro- | 12 | A' | 633 | 519 | -114 | 1.220 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 227 | -49 | 1.214 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 127 | -39 | 1.306 |
| CH3COCl | Acetyl Chloride | 9 | A' | 445 | 366 | -79 | 1.217 |
| CCl2O | Phosgene | 5 | B2 | 849 | 698 | -151 | 1.217 |
| CCl2O | Phosgene | 2 | A1 | 567 | 471 | -96 | 1.203 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 282 | 142 | 0.496 |
| CBr2F2 | Methane, dibromodifluoro- | 8 | B2 | 831 | 684 | -147 | 1.214 |
| CFCl3 | Trichloromonofluoromethane | 4 | E | 847 | 685 | -162 | 1.237 |
| CFCl3 | Trichloromonofluoromethane | 2 | A1 | 535 | 442 | -93 | 1.210 |
| CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 378 | -80 | 1.211 |
| CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 743 | -159 | 1.214 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 17 | Bu | 728 | 594 | -134 | 1.226 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 104 | -84 | 1.815 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 436 | -119 | 1.272 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 74 | -56 | 1.758 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 36 | -101 | 3.797 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 526 | -141 | 1.268 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 87 | -23 | 1.265 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 138 | -61 | 1.445 |
| N2H4 | Hydrazine | 12 | B | 966 | 626 | -340 | 1.543 |
| N2H4 | Hydrazine | 6 | A | 780 | 593 | -187 | 1.315 |
| HOCN | cyanic acid | 5 | A' | 460 | 371 | -89 | 1.240 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 96 | -144 | 2.503 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 507 | -107 | 1.210 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 303 | 100 | 0.669 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 932 | -296 | 1.318 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 805 | -213 | 1.265 |
| C3H6O | Oxetane | 8 | A1 | 908 | 756 | -152 | 1.200 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 147 | 86 | 0.415 |
| HCNO | fulminic acid | 5 | Π | 224 | 158 | -66 | 1.418 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 599 | -122 | 1.205 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 100 | -231 | 3.296 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 295 | 158 | 0.464 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 175 | -89 | 1.509 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 261 | -90 | 1.343 |
| CH2FCl | fluorochloromethane | 5 | A' | 760 | 614 | -146 | 1.239 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 301 | -211 | 1.700 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 468 | -289 | 1.618 |
| CH3NO3 | Methyl nitrate | 11 | A' | 578 | 456 | -122 | 1.267 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 175 | -52 | 1.294 |
| CH3ONO | Methyl nitrite | 9 | A' | 627 | 481 | -146 | 1.304 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 64 | -122 | 2.900 |
| CH3ONO | Methyl nitrite | 10 | A' | 346 | 277 | -69 | 1.250 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 938 | -225 | 1.240 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 654 | -255 | 1.390 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 117 | -79 | 1.678 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 405 | 148 | 0.634 |
| SiF2 | Silicon difluoride | 2 | A1 | 345 | 266 | -79 | 1.298 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 212 | -66 | 1.313 |
| FCN | Cyanogen fluoride | 3 | Π | 451 | 372 | -79 | 1.212 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 350 | -106 | 1.304 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 260 | -75 | 1.290 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 559 | -199 | 1.356 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 160 | -34 | 1.211 |
| C4H6S | Thiophene, 2,5-dihydro- | 27 | B2 | 665 | 552 | -113 | 1.204 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 203 | 74 | 0.635 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 255 | -106 | 1.417 |
| CH3OO | methylperoxy radical | 6 | A' | 1117 | 928 | -189 | 1.203 |
| CF2 | Difluoromethylene | 2 | A1 | 667 | 535 | -132 | 1.247 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 120 | -54 | 1.448 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 190 | -157 | 1.825 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 545 | -228 | 1.418 |
| SF6 | Sulfur Hexafluoride | 3 | T1u | 948 | 785 | -163 | 1.207 |
| SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 518 | -124 | 1.240 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 353 | -263 | 1.744 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 298 | -227 | 1.760 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 107 | -251 | 3.357 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 36 | B2 | 243 | 348 | 105 | 0.697 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 877 | -259 | 1.295 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 158 | -106 | 1.671 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 873 | -396 | 1.454 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 325 | -219 | 1.672 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 647 | -238 | 1.368 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 314 | -239 | 1.763 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 199 | -186 | 1.938 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 597 | -251 | 1.421 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 212 | -176 | 1.826 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 300 | -239 | 1.797 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 994 | -508 | 1.510 |
| HCCF | Fluoroacetylene | 5 | Π | 367 | 285 | -82 | 1.287 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3281 | -456 | 1.139 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2711 | -402 | 1.148 |
| CF | Fluoromethylidyne | 1 | Σ | 1308 | 1086 | -222 | 1.205 |
| CCl | carbon monochloride | 1 | Σ | 877 | 684 | -193 | 1.283 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 934 | -241 | 1.258 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 151 | -37 | 1.247 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 426 | -101 | 1.237 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 483 | -107 | 1.222 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 284 | -76 | 1.266 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 295 | -78 | 1.263 |
| SeO2 | Selenium dioxide | 3 | B2 | 966 | 804 | -161 | 1.200 |
| SeO2 | Selenium dioxide | 1 | A1 | 922 | 765 | -157 | 1.205 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 913 | -449 | 1.491 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 824 | -327 | 1.397 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 359 | -159 | 1.442 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 359 | -110 | 1.305 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 435 | -121 | 1.277 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 267 | -282 | 2.055 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 286 | -303 | 2.059 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 173 | -232 | 2.340 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 640 | -421 | 1.657 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 734 | -581 | 1.792 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 459 | -256 | 1.557 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 166 | -107 | 1.647 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3546 | -592 | 1.167 |
| NH3 | Ammonia | 2 | A1 | 950 | 492 | -458 | 1.932 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 194 | -184 | 1.949 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 927 | -230 | 1.249 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 307 | -251 | 1.820 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 836 | -300 | 1.359 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 324 | -224 | 1.692 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 596 | -286 | 1.480 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 538 | -293 | 1.545 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 160 | -128 | 1.797 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 290 | -216 | 1.748 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 272 | -149 | 1.549 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 133 | -91 | 1.684 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1131 | -321 | 1.284 |
| HNO3 | Nitric acid | 6 | A' | 647 | 519 | -128 | 1.247 |
| HNO3 | Nitric acid | 7 | A' | 579 | 477 | -102 | 1.214 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 342 | -150 | 1.440 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 106 | -88 | 1.829 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 221 | -123 | 1.557 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 341 | -114 | 1.336 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 923 | -328 | 1.356 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 196 | -88 | 1.452 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 397 | -107 | 1.268 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 179 | -73 | 1.408 |
| PCl3 | Phosphorus trichloride | 3 | E | 482 | 392 | -90 | 1.230 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 130 | -68 | 1.518 |
| O2 | Oxygen diatomic | 1 | Σg | 1580 | 1292 | -288 | 1.223 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 437 | -123 | 1.282 |
| HNO2 | Nitrous acid | 5 | A' | 596 | 475 | -120 | 1.254 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 357 | -104 | 1.291 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 489 | -158 | 1.322 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 360 | -132 | 1.369 |
| NF3 | Nitrogen trifluoride | 3 | E | 907 | 743 | -164 | 1.220 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 656 | -144 | 1.219 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 309 | -80 | 1.260 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 205 | -63 | 1.308 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 295 | -77 | 1.263 |
| AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 328 | -72 | 1.221 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 307 | -79 | 1.259 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 563 | -260 | 1.461 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 304 | -247 | 1.813 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1115 | -371 | 1.333 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 853 | -297 | 1.348 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 957 | -286 | 1.299 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 624 | -272 | 1.436 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 255 | -154 | 1.606 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 302 | -216 | 1.715 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 196 | -194 | 1.995 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 324 | -238 | 1.733 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 138 | -128 | 1.922 |
| KF | Potassium Fluoride | 1 | Σ | 428 | 351 | -77 | 1.219 |
| FNO3 | Fluorine nitrate | 5 | A' | 633 | 527 | -106 | 1.202 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 211 | -92 | 1.433 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 573 | -136 | 1.237 |
| FNO3 | Fluorine nitrate | 6 | A' | 455 | 363 | -92 | 1.255 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 132 | -149 | 2.132 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 439 | -148 | 1.336 |
| BrF5 | bromine pentafluoride | 5 | B2 | 535 | 419 | -116 | 1.278 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 244 | -171 | 1.704 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 484 | -199 | 1.411 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 197 | -115 | 1.582 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 196 | -173 | 1.884 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 135 | -102 | 1.757 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 230 | -66 | 1.288 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 540 | -146 | 1.270 |
| NH2OH | hydroxylamine | 6 | A' | 895 | 743 | -152 | 1.204 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 111 | -101 | 1.913 |
| BrOCl | BrOCl | 1 | A' | 676 | 536 | -140 | 1.261 |
| N2O | Nitrous oxide | 3 | Π | 589 | 441 | -148 | 1.336 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 66 | -29 | 1.430 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 336 | -130 | 1.388 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 164 | -80 | 1.485 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 149 | -53 | 1.357 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 445 | -101 | 1.227 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 339 | -122 | 1.359 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 202 | -52 | 1.259 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 398 | -101 | 1.254 |
| SiHCl3 | Trichlorosilane | 5 | E | 600 | 495 | -105 | 1.213 |
| SiHCl3 | Trichlorosilane | 6 | E | 176 | 139 | -37 | 1.262 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 263 | -86 | 1.327 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 191 | -66 | 1.349 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 482 | -160 | 1.332 |
| SiCl4 | Silane, tetrachloro- | 3 | T2 | 621 | 513 | -108 | 1.209 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 176 | -45 | 1.256 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 329 | -95 | 1.290 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 115 | -35 | 1.301 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 413 | -179 | 1.432 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 188 | -85 | 1.454 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 183 | -78 | 1.423 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 218 | -152 | 1.701 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 215 | -84 | 1.391 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 277 | -118 | 1.427 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 341 | -124 | 1.365 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 58 | -42 | 1.728 |
| O3 | Ozone | 2 | A1 | 705 | 574 | -131 | 1.229 |
| O3 | Ozone | 3 | B2 | 1042 | 792 | -250 | 1.316 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 270 | -178 | 1.657 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 644 | -467 | 1.725 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 633 | -313 | 1.495 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 125 | -35 | 1.280 |
| GeCl2 | Germanium dichloride | 1 | A1 | 409 | 331 | -78 | 1.235 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 163 | -42 | 1.260 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 129 | 66 | 0.488 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 142 | -66 | 1.462 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 396 | -139 | 1.350 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 405 | -120 | 1.296 |
| NS+ | nitrogen sulfide cation | 1 | Σ | 1415 | 1175 | -240 | 1.204 |
| PO2 | Phosphorus dioxide | 2 | A1 | 397 | 310 | -87 | 1.280 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 890 | -437 | 1.491 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 801 | -275 | 1.343 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 564 | 211 | 0.625 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 364 | -245 | 1.673 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 94 | -229 | 3.454 |
| C4 | Carbon tetramer | 5 | Πu | 160 | 127 | -33 | 1.262 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 480 | -121 | 1.252 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 285 | -76 | 1.267 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 365 | -102 | 1.279 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 308 | -77 | 1.250 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 399 | 134 | 0.663 |
| AlS | Aluminum sulfide | 1 | Σ | 617 | 513 | -105 | 1.204 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 598 | -141 | 1.235 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 686 | -159 | 1.231 |
| SiS | silicon monosulfide | 1 | Σ | 750 | 624 | -126 | 1.202 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 418 | -176 | 1.422 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 446 | -135 | 1.301 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 192 | -89 | 1.466 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 479 | -201 | 1.418 |
| SeO | Selenium monoxide | 1 | Σ | 915 | 756 | -159 | 1.210 |
| H2S2 | HSSH | 3 | A | 515 | 400 | -115 | 1.287 |
| H2S2 | HSSH | 4 | A | 417 | 335 | -83 | 1.247 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 444 | -107 | 1.240 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 219 | -117 | 1.534 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1094 | -323 | 1.295 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 334 | -138 | 1.415 |
| F3PO | Phosphoryl fluoride | 4 | E | 991 | 797 | -194 | 1.244 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 315 | -167 | 1.528 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 657 | -216 | 1.328 |
| AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 367 | -83 | 1.226 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 376 | -372 | 1.987 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 144 | -57 | 1.393 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 416 | -93 | 1.223 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 417 | -104 | 1.250 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 393 | -89 | 1.226 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1606 | -569 | 1.354 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 337 | -86 | 1.255 |
| N2F2 | Dinitrogen difluoride, (E)- | 3 | Ag | 603 | 489 | -114 | 1.232 |
| N2F2 | Dinitrogen difluoride, (E)- | 2 | Ag | 1018 | 839 | -179 | 1.213 |
| N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 299 | -65 | 1.216 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 472 | -109 | 1.231 |
| SO | Sulfur monoxide | 1 | Σ | 1151 | 890 | -261 | 1.293 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1004 | -356 | 1.355 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 425 | -110 | 1.259 |
| H3O+ | hydronium | 2 | A1 | 954 | 585 | -369 | 1.631 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 486 | -146 | 1.301 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2571 | -428 | 1.166 |
| PO- | phosphorus monoxide anion | 1 | Σ | 1000 | 808 | -192 | 1.238 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 1115 | -290 | 1.260 |
| ClONO2 | Chlorine nitrate | 6 | A' | 434 | 351 | -83 | 1.236 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 584 | -127 | 1.218 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 181 | -92 | 1.508 |
| ClO | Monochlorine monoxide | 1 | Σ | 854 | 703 | -151 | 1.214 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1194 | -293 | 1.245 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 292 | -75 | 1.258 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 824 | -230 | 1.279 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1174 | -269 | 1.229 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 456 | -126 | 1.276 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 356 | -114 | 1.320 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 841 | -325 | 1.387 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 263 | -117 | 1.444 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 478 | -201 | 1.421 |
| OBrO | OBrO | 2 | A1 | 312 | 231 | -81 | 1.351 |
| OBrO | OBrO | 3 | B2 | 849 | 602 | -247 | 1.411 |
| OBrO | OBrO | 1 | A1 | 799 | 591 | -208 | 1.352 |
| BrOBr | Bromine oxide | 3 | B2 | 629 | 497 | -132 | 1.266 |
| NCO | isocyanato radical | 3 | Π | 535 | 443 | -92 | 1.208 |
| GeH2 | germylene | 2 | A1 | 916 | 1734 | 818 | 0.528 |
| GeH2 | germylene | 1 | A1 | 1856 | 920 | -936 | 2.017 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 32 | -19 | 1.605 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 625 | 310 | 0.504 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 393 | -83 | 1.212 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 51 | -17 | 1.320 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 523 | -109 | 1.207 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 21 | A | 685 | 555 | -130 | 1.234 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 229 | -59 | 1.258 |
| CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 711 | -214 | 1.302 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 769 | -215 | 1.280 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 618 | -127 | 1.205 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 339 | 158 | 0.534 |
| C3H8O2S | (Methylsulphonyl)ethane | 28 | ?a | 519 | 370 | -149 | 1.403 |
| C3H8O2S | (Methylsulphonyl)ethane | 30 | ?a | 384 | 265 | -119 | 1.450 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 186 | -54 | 1.292 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 537 | -195 | 1.364 |
| CCl3 | Trichloromethyl radical | 3 | E | 898 | 707 | -191 | 1.271 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 618 | -198 | 1.321 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 136 | -38 | 1.283 |
| PF3 | Phosphorus trifluoride | 1 | A1 | 892 | 730 | -162 | 1.222 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 661 | -230 | 1.348 |
| SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 680 | -185 | 1.272 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 823 | -382 | 1.464 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 230 | -178 | 1.777 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 366 | -220 | 1.599 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 200 | -162 | 1.807 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 336 | -145 | 1.433 |
| N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 349 | -76 | 1.217 |
| C3 | carbon trimer | 3 | Πu | 63 | 183 | 119 | 0.347 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 524 | -138 | 1.264 |
| ClS2 | Sulfur chloride | 3 | A' | 196 | 149 | -47 | 1.315 |
| C2H4O3 | trioxolane124 | 19 | B | 926 | 760 | -166 | 1.219 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 147 | -46 | 1.313 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 82 | -80 | 1.978 |
| C3H8O2S | (Methylsulphonyl)ethane | 24 | ?a | 1060 | 793 | -267 | 1.337 |
| C3H8O2S | (Methylsulphonyl)ethane | 26 | ?a | 769 | 550 | -219 | 1.398 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 180 | -77 | 1.424 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 211 | -63 | 1.296 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 580 | -182 | 1.314 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2990 | -748 | 1.250 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 433 | -140 | 1.322 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 719 | -346 | 1.481 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 314 | -218 | 1.693 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 328 | -147 | 1.449 |
| N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 536 | -121 | 1.226 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 162 | -103 | 1.638 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 434 | -143 | 1.331 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 553 | -173 | 1.312 |
| CBrCl3 | Methane, bromotrichloro- | 4 | E | 775 | 620 | -155 | 1.250 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 59 | -16 | 1.280 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 112 | -142 | 2.278 |
| CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 795 | -174 | 1.219 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3410 | 810 | 0.762 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 260 | -68 | 1.260 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 658 | -157 | 1.238 |
| C3H8O2S | (Methylsulphonyl)ethane | 27 | ?a | 674 | 465 | -209 | 1.449 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 310 | -181 | 1.582 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 393 | -116 | 1.294 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 804 | -185 | 1.230 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 268 | -230 | 1.858 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 920 | -471 | 1.512 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 330 | -200 | 1.606 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 159 | -74 | 1.467 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 235 | -176 | 1.752 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 401 | -174 | 1.433 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 344 | -176 | 1.511 |
| HN3 | hydrogen azide | 6 | A" | 607 | 504 | -103 | 1.204 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 335 | -152 | 1.455 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 235 | -109 | 1.462 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 216 | -137 | 1.632 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 373 | -204 | 1.546 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 106 | -112 | 2.065 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 155 | -127 | 1.819 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 212 | -176 | 1.827 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 951 | -483 | 1.508 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 321 | -69 | 1.216 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1010 | -312 | 1.308 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 229 | -104 | 1.453 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 125 | -62 | 1.493 |
| N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 396 | -84 | 1.214 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 674 | -154 | 1.229 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 334 | -74 | 1.221 |
| SF2 | sulfur difluoride | 1 | A1 | 839 | 685 | -153 | 1.224 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 326 | -124 | 1.379 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.638 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 526 | -131 | 1.249 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 20 | A | 750 | 615 | -135 | 1.220 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 215 | -109 | 1.510 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 76 | -41 | 1.531 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 978 | -684 | 1.700 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 370 | -163 | 1.441 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 93 | -135 | 2.439 |
| SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 292 | -120 | 1.412 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 182 | -84 | 1.459 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 423 | -167 | 1.394 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 238 | -117 | 1.492 |
| HPO | HPO | 2 | A' | 1188 | 936 | -252 | 1.269 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 980 | -254 | 1.259 |
| BCl | boron monochloride | 1 | Σ | 840 | 672 | -168 | 1.250 |
| CH3CH2Cl | Ethyl chloride | 10 | A' | 677 | 555 | -122 | 1.221 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 598 | -178 | 1.298 |
| CH3SCH3 | Dimethyl sulfide | 7 | A1 | 282 | 231 | -51 | 1.222 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 341 | -72 | 1.212 |