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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
PBEPBE/6-31G
Calculated values were scaled by 0.9862.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 178 | 65 | 0.637 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 420 | 161 | 0.617 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 543 | -114 | 1.209 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 62 | -31 | 1.494 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 349 | 149 | 0.574 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 232 | -76 | 1.330 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 220 | -113 | 1.512 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 811 | -195 | 1.240 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 289 | -93 | 1.324 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 534 | -138 | 1.257 |
| CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 556 | -139 | 1.250 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 191 | -135 | 1.710 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 154 | -108 | 1.705 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 260 | -136 | 1.524 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 293 | -172 | 1.587 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 527 | -176 | 1.334 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 205 | -89 | 1.433 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1039 | -230 | 1.221 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 598 | -173 | 1.290 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 806 | -207 | 1.256 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 340 | -156 | 1.458 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 949 | -246 | 1.259 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 556 | -224 | 1.402 |
| CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 603 | -170 | 1.282 |
| CHONH2 | formamide | 12 | A" | 289 | 513 | 225 | 0.562 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 531 | -125 | 1.236 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 579 | -198 | 1.342 |
| CH3SCH3 | Dimethyl sulfide | 7 | A1 | 282 | 234 | -48 | 1.205 |
| C2H4O | Ethylene oxide | 15 | B2 | 892 | 730 | -162 | 1.221 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 125 | -41 | 1.332 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 294 | 154 | 0.477 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 51 | -17 | 1.321 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 526 | -106 | 1.201 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 55 | -20 | 1.367 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 312 | -65 | 1.210 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 105 | -83 | 1.798 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 437 | -117 | 1.269 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 63 | -67 | 2.052 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 38 | -99 | 3.647 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 232 | -56 | 1.241 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 532 | -135 | 1.253 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 90 | -20 | 1.225 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 124 | -130 | 2.041 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 151 | -42 | 1.275 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 348 | -73 | 1.209 |
| N2H4 | Hydrazine | 12 | B | 966 | 528 | -438 | 1.831 |
| HOCN | cyanic acid | 5 | A' | 460 | 381 | -79 | 1.206 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 86 | -154 | 2.806 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 511 | -103 | 1.201 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 309 | 106 | 0.657 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 775 | -209 | 1.270 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.265 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 666 | -149 | 1.223 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 84 | -78 | 1.927 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3425 | 825 | 0.759 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 141 | 80 | 0.431 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 596 | -125 | 1.209 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 98 | -233 | 3.381 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 85 | -17 | 1.205 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 179 | -85 | 1.473 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 259 | -92 | 1.355 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 314 | -198 | 1.633 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 483 | -274 | 1.567 |
| CH3NO3 | Methyl nitrate | 11 | A' | 578 | 479 | -99 | 1.208 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 176 | -51 | 1.287 |
| CH3ONO | Methyl nitrite | 9 | A' | 627 | 496 | -131 | 1.264 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 87 | -99 | 2.136 |
| CH3ONO | Methyl nitrite | 10 | A' | 346 | 288 | -58 | 1.201 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 192 | -48 | 1.249 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 79 | -38 | 1.473 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 414 | -95 | 1.229 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 216 | -58 | 1.267 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2936 | 1456 | 0.504 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1196 | 538 | 0.550 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2942 | 1433 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2929 | 1568 | 0.465 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 811 | -178 | 1.220 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 545 | -217 | 1.397 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 541 | -191 | 1.352 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 124 | -72 | 1.578 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 401 | 145 | 0.639 |
| SiF2 | Silicon difluoride | 2 | A1 | 345 | 263 | -82 | 1.310 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 212 | -66 | 1.309 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 270 | -66 | 1.244 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 588 | -170 | 1.289 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 155 | -39 | 1.248 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 203 | 74 | 0.636 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 254 | -107 | 1.421 |
| CF2 | Difluoromethylene | 2 | A1 | 667 | 540 | -127 | 1.236 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 195 | -152 | 1.779 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 564 | -209 | 1.371 |
| SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 534 | -108 | 1.202 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 360 | -255 | 1.709 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 303 | -222 | 1.731 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 383 | 149 | 0.611 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 106 | -252 | 3.381 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 879 | -257 | 1.292 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 157 | -107 | 1.679 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 901 | -368 | 1.408 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 333 | -211 | 1.635 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 666 | -219 | 1.329 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 319 | -234 | 1.732 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 202 | -183 | 1.909 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 615 | -233 | 1.379 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 215 | -173 | 1.807 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 307 | -232 | 1.753 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1034 | -468 | 1.453 |
| HCCF | Fluoroacetylene | 5 | Π | 367 | 305 | -62 | 1.204 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3066 | -673 | 1.219 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3314 | -424 | 1.128 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 446 | -127 | 1.286 |
| CCl | carbon monochloride | 1 | Σ | 877 | 710 | -167 | 1.235 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 958 | -217 | 1.226 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 152 | -36 | 1.233 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 287 | -73 | 1.253 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 939 | -422 | 1.450 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 846 | -306 | 1.361 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 364 | -154 | 1.424 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 743 | -322 | 1.433 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 278 | -220 | 1.790 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 955 | -436 | 1.456 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 336 | -194 | 1.577 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 451 | -105 | 1.233 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 163 | -70 | 1.432 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 279 | -270 | 1.965 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 298 | -291 | 1.975 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 179 | -226 | 2.261 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 672 | -389 | 1.579 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 779 | -536 | 1.688 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 481 | -234 | 1.487 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 171 | -102 | 1.595 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 991 | -671 | 1.677 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 229 | -182 | 1.795 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 628 | -188 | 1.299 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 136 | -38 | 1.283 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 402 | -173 | 1.430 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 345 | -175 | 1.508 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 371 | -162 | 1.437 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3581 | -558 | 1.156 |
| NH3 | Ammonia | 2 | A1 | 950 | 414 | -536 | 2.296 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 193 | -186 | 1.963 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 955 | -201 | 1.211 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 317 | -241 | 1.760 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 864 | -272 | 1.315 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 334 | -214 | 1.639 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 624 | -258 | 1.414 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 563 | -268 | 1.476 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 169 | -118 | 1.699 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 296 | -210 | 1.709 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 272 | -150 | 1.552 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 124 | -100 | 1.803 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1146 | -307 | 1.268 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 358 | -134 | 1.374 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 111 | -83 | 1.742 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 230 | -114 | 1.498 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 353 | -102 | 1.288 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 947 | -304 | 1.321 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 202 | -82 | 1.407 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 414 | -90 | 1.218 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 187 | -65 | 1.348 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 135 | -63 | 1.462 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 69 | -302 | 5.387 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 454 | -106 | 1.233 |
| HNO2 | Nitrous acid | 5 | A' | 596 | 490 | -105 | 1.215 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 366 | -95 | 1.260 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 505 | -142 | 1.282 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 370 | -122 | 1.329 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 234 | -110 | 1.468 |
| PF3 | Phosphorus trifluoride | 1 | A1 | 892 | 740 | -152 | 1.206 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 335 | -152 | 1.453 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 678 | -214 | 1.315 |
| SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 701 | -163 | 1.233 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 326 | -206 | 1.630 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 338 | -137 | 1.406 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 230 | -123 | 1.535 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 92 | -136 | 2.488 |
| SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 303 | -109 | 1.358 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 657 | -143 | 1.217 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 306 | -83 | 1.271 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 202 | -66 | 1.325 |
| AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 247 | -50 | 1.203 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 296 | -76 | 1.256 |
| AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 329 | -71 | 1.216 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 308 | -78 | 1.254 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 586 | -237 | 1.403 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 312 | -239 | 1.765 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1123 | -363 | 1.323 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 988 | -255 | 1.258 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 646 | -250 | 1.387 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 260 | -149 | 1.571 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 881 | -269 | 1.305 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 309 | -209 | 1.676 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 200 | -190 | 1.949 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 333 | -229 | 1.688 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 145 | -121 | 1.834 |
| KF | Potassium Fluoride | 1 | Σ | 428 | 353 | -75 | 1.211 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 222 | -81 | 1.362 |
| FNO3 | Fluorine nitrate | 6 | A' | 455 | 377 | -78 | 1.205 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 143 | -138 | 1.965 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 452 | -135 | 1.299 |
| BrF5 | bromine pentafluoride | 5 | B2 | 535 | 433 | -102 | 1.237 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 256 | -159 | 1.619 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 504 | -179 | 1.356 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 201 | -111 | 1.551 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 212 | -157 | 1.737 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 138 | -99 | 1.718 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 236 | -60 | 1.254 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 558 | -128 | 1.230 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 850 | -355 | 1.418 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 246 | -162 | 1.661 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 384 | -202 | 1.525 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 210 | -152 | 1.725 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 384 | -193 | 1.501 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 113 | -105 | 1.932 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 161 | -121 | 1.747 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 226 | -162 | 1.719 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 993 | -441 | 1.445 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 109 | -103 | 1.952 |
| BrOCl | BrOCl | 1 | A' | 676 | 556 | -120 | 1.217 |
| N2O | Nitrous oxide | 3 | Π | 589 | 453 | -136 | 1.300 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 204 | -50 | 1.244 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 411 | -88 | 1.215 |
| SiHCl3 | Trichlorosilane | 6 | E | 176 | 141 | -35 | 1.250 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 276 | -73 | 1.263 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 199 | -58 | 1.293 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 505 | -137 | 1.270 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 356 | -125 | 1.351 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 190 | -76 | 1.401 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 443 | -147 | 1.331 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1027 | -295 | 1.288 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 236 | -97 | 1.410 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 131 | -56 | 1.433 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 178 | -43 | 1.239 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 342 | -82 | 1.240 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 117 | -33 | 1.287 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 443 | -149 | 1.335 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 196 | -77 | 1.390 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 192 | -69 | 1.362 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 231 | -139 | 1.605 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 225 | -74 | 1.328 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 296 | -99 | 1.334 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 370 | -95 | 1.257 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 60 | -40 | 1.654 |
| O3 | Ozone | 3 | B2 | 1042 | 824 | -218 | 1.265 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 280 | -168 | 1.600 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 681 | -429 | 1.631 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 660 | -286 | 1.433 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 129 | -31 | 1.243 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 175 | -90 | 1.518 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 134 | 71 | 0.471 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 147 | -61 | 1.412 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 415 | -120 | 1.291 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 424 | -101 | 1.239 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 1002 | -216 | 1.216 |
| C3 | carbon trimer | 3 | Πu | 63 | 148 | 85 | 0.428 |
| PO2 | Phosphorus dioxide | 2 | A1 | 397 | 310 | -87 | 1.279 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 925 | -403 | 1.435 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 815 | -261 | 1.320 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 567 | 215 | 0.622 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 367 | -242 | 1.659 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 498 | -102 | 1.205 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 386 | -81 | 1.210 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 317 | -68 | 1.215 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 403 | 138 | 0.657 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 704 | -141 | 1.200 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 443 | -151 | 1.340 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 465 | -116 | 1.249 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 198 | -83 | 1.416 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 504 | -176 | 1.350 |
| H2S2 | HSSH | 3 | A | 515 | 420 | -95 | 1.225 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 459 | -92 | 1.200 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 218 | -118 | 1.539 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1115 | -302 | 1.270 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 334 | -138 | 1.415 |
| F3PO | Phosphoryl fluoride | 4 | E | 991 | 809 | -182 | 1.225 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 318 | -164 | 1.516 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 668 | -205 | 1.306 |
| AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 372 | -78 | 1.210 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 318 | -430 | 2.353 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 148 | -52 | 1.354 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 431 | -91 | 1.210 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1623 | -552 | 1.340 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 343 | -80 | 1.234 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 240 | -115 | 1.481 |
| HPO | HPO | 2 | A' | 1188 | 948 | -240 | 1.254 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 478 | -103 | 1.216 |
| SO | Sulfur monoxide | 1 | Σ | 1151 | 913 | -238 | 1.260 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1024 | -336 | 1.328 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 439 | -96 | 1.219 |
| H3O+ | hydronium | 2 | A1 | 954 | 588 | -367 | 1.624 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 479 | -154 | 1.322 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2596 | -402 | 1.155 |
| PO- | phosphorus monoxide anion | 1 | Σ | 1000 | 826 | -174 | 1.210 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 990 | -243 | 1.246 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 1124 | -281 | 1.251 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 189 | -84 | 1.445 |
| SCl | sulfur monochloride | 1 | Σ | 575 | 468 | -107 | 1.228 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1239 | -248 | 1.201 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 296 | -71 | 1.241 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 833 | -221 | 1.265 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 450 | -127 | 1.284 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 480 | -102 | 1.212 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 374 | -96 | 1.257 |
| BCl | boron monochloride | 1 | Σ | 840 | 687 | -153 | 1.222 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 866 | -300 | 1.347 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 271 | -109 | 1.404 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 499 | -180 | 1.362 |
| OBrO | OBrO | 2 | A1 | 312 | 239 | -73 | 1.307 |
| OBrO | OBrO | 3 | B2 | 849 | 628 | -221 | 1.352 |
| OBrO | OBrO | 1 | A1 | 799 | 613 | -187 | 1.305 |
| BrOBr | Bromine oxide | 3 | B2 | 629 | 514 | -115 | 1.223 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 576 | -150 | 1.260 |
| GeH2 | germylene | 2 | A1 | 916 | 1750 | 834 | 0.523 |
| GeH2 | germylene | 1 | A1 | 1856 | 911 | -945 | 2.037 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 94 | 43 | 0.542 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 544 | -118 | 1.217 |
| ClS2 | Sulfur chloride | 3 | A' | 196 | 156 | -40 | 1.260 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 341 | -109 | 1.319 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 630 | 315 | 0.500 |