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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
B1B95/6-31G
Calculated values were scaled by 0.9537.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 172 | 59 | 0.656 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 403 | 144 | 0.642 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 545 | -112 | 1.205 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 76 | -17 | 1.222 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 329 | 129 | 0.608 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 228 | -80 | 1.353 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 215 | -118 | 1.551 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 772 | -234 | 1.303 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 277 | -105 | 1.379 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 195 | -131 | 1.676 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 157 | -105 | 1.665 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 259 | -137 | 1.526 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 298 | -167 | 1.561 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 563 | -140 | 1.249 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 207 | -87 | 1.421 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1039 | -230 | 1.222 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 792 | -221 | 1.279 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 337 | -159 | 1.473 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 936 | -259 | 1.277 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 524 | -256 | 1.489 |
| CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 560 | -213 | 1.381 |
| CHONH2 | formamide | 12 | A" | 289 | 524 | 235 | 0.551 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 458 | -119 | 1.261 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 541 | -116 | 1.214 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 540 | -237 | 1.439 |
| CH3SCH3 | Dimethyl sulfide | 15 | B1 | 182 | 151 | -31 | 1.204 |
| CH3SCH3 | Dimethyl sulfide | 7 | A1 | 282 | 230 | -52 | 1.224 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 224 | -52 | 1.233 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 130 | -36 | 1.281 |
| N(CH3)3 | Trimethylamine | 7 | A1 | 367 | 289 | -77 | 1.267 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 305 | 165 | 0.459 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 51 | -17 | 1.324 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 522 | -110 | 1.212 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 329 | -66 | 1.202 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 54 | -21 | 1.390 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 54 | -56 | 2.035 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 308 | -70 | 1.227 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 102 | -86 | 1.844 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 434 | -120 | 1.277 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 23 | -107 | 5.599 |
| C5H12 | Pentane | 23 | A2 | 131 | 106 | -25 | 1.241 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 63 | -74 | 2.166 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 159 | -34 | 1.214 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 106 | -29 | 1.272 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 45 | -20 | 1.438 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 230 | -58 | 1.252 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 545 | -122 | 1.223 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 130 | -124 | 1.952 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 157 | -36 | 1.231 |
| N2H4 | Hydrazine | 12 | B | 966 | 495 | -471 | 1.953 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 55 | -185 | 4.380 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 36 | -12 | 1.316 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 291 | 88 | 0.698 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 782 | -202 | 1.258 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 254 | -74 | 1.291 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 671 | -144 | 1.214 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 82 | -80 | 1.972 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3456 | 856 | 0.752 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 136 | 75 | 0.448 |
| HCNO | fulminic acid | 5 | Π | 224 | 368 | 144 | 0.610 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 597 | -124 | 1.207 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 95 | -236 | 3.466 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.477 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 203 | -61 | 1.299 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 280 | -71 | 1.254 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 328 | -184 | 1.563 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 491 | -266 | 1.542 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 140 | -46 | 1.328 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 192 | -48 | 1.253 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 61 | -56 | 1.930 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 423 | -86 | 1.204 |
| CH3SSCH3 | Disulfide, dimethyl | 12 | A | 134 | 109 | -25 | 1.230 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 214 | -60 | 1.282 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2939 | 1459 | 0.504 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1198 | 540 | 0.549 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2939 | 1430 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2930 | 1569 | 0.465 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 197 | -73 | 1.371 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 812 | -177 | 1.218 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 524 | -238 | 1.455 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 141 | -29 | 1.209 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 520 | -212 | 1.407 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 129 | -67 | 1.520 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 418 | 161 | 0.614 |
| SiF2 | Silicon difluoride | 2 | A1 | 345 | 276 | -69 | 1.248 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 216 | -62 | 1.286 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 277 | -58 | 1.211 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 599 | -159 | 1.265 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 155 | -39 | 1.252 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 165 | -78 | 1.475 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 80 | -33 | 1.404 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 200 | 71 | 0.646 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 250 | -111 | 1.447 |
| C2H | Ethynyl radical | 3 | Π | 372 | 537 | 166 | 0.691 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 211 | -136 | 1.647 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 595 | -178 | 1.300 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 380 | -236 | 1.621 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 316 | -209 | 1.660 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 385 | 151 | 0.608 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 99 | -259 | 3.599 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 872 | -264 | 1.303 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 145 | -119 | 1.825 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 899 | -370 | 1.412 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 345 | -199 | 1.575 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 712 | -173 | 1.242 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 336 | -217 | 1.645 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 224 | -161 | 1.721 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 660 | -188 | 1.285 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 223 | -165 | 1.741 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 317 | -222 | 1.701 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1015 | -487 | 1.480 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 470 | -103 | 1.219 |
| CCl | carbon monochloride | 1 | Σ | 877 | 698 | -179 | 1.257 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 153 | -35 | 1.230 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 295 | -65 | 1.219 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 308 | -64 | 1.209 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 986 | -376 | 1.381 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 885 | -266 | 1.301 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 377 | -141 | 1.374 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 758 | -307 | 1.404 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 281 | -217 | 1.770 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 970 | -421 | 1.434 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 337 | -193 | 1.572 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 390 | -79 | 1.203 |
| AlCl3 | Aluminum trichloride | 4 | E' | 150 | 125 | -25 | 1.202 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 168 | -65 | 1.384 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 285 | -264 | 1.927 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 300 | -289 | 1.965 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 192 | -213 | 2.107 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 662 | -399 | 1.603 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 765 | -550 | 1.720 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 518 | -197 | 1.379 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 174 | -99 | 1.570 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 723 | -939 | 2.299 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -282 | -693 | -1.457 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 654 | -162 | 1.248 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 140 | -34 | 1.244 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 413 | -162 | 1.391 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 353 | -167 | 1.472 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 382 | -151 | 1.396 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3624 | -515 | 1.142 |
| NH3 | Ammonia | 2 | A1 | 950 | 374 | -576 | 2.538 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 213 | -166 | 1.778 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 942 | -215 | 1.228 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 329 | -229 | 1.694 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 853 | -283 | 1.332 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 349 | -199 | 1.571 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 674 | -207 | 1.308 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 612 | -220 | 1.359 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 175 | -113 | 1.644 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 308 | -198 | 1.643 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 274 | -147 | 1.537 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 134 | -90 | 1.672 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1150 | -303 | 1.263 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 373 | -119 | 1.317 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 122 | -72 | 1.592 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 245 | -99 | 1.404 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 362 | -93 | 1.258 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 958 | -293 | 1.306 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 207 | -77 | 1.374 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 195 | -57 | 1.291 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 141 | -57 | 1.408 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 78 | -293 | 4.768 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 459 | -101 | 1.219 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 400 | -92 | 1.229 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 246 | -98 | 1.401 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 350 | -137 | 1.390 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 712 | -179 | 1.252 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 374 | -158 | 1.421 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 373 | -102 | 1.274 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 280 | -73 | 1.263 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 84 | -144 | 2.711 |
| SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 343 | -69 | 1.200 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 665 | -135 | 1.203 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 309 | -80 | 1.259 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 203 | -65 | 1.323 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 308 | -64 | 1.208 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 319 | -67 | 1.210 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 629 | -194 | 1.309 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 323 | -228 | 1.704 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1126 | -360 | 1.320 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 973 | -270 | 1.278 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 687 | -209 | 1.304 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 262 | -147 | 1.559 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 872 | -278 | 1.319 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 322 | -196 | 1.610 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 219 | -171 | 1.783 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 344 | -218 | 1.632 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 148 | -118 | 1.803 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 240 | -63 | 1.262 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 178 | -103 | 1.575 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 478 | -109 | 1.228 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 553 | -130 | 1.235 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 216 | -96 | 1.447 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 303 | -112 | 1.370 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 276 | -93 | 1.339 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 156 | -81 | 1.515 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 230 | -98 | 1.427 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 623 | -129 | 1.207 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 290 | -152 | 1.526 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 211 | -117 | 1.553 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 245 | -51 | 1.208 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 844 | -361 | 1.428 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 260 | -148 | 1.567 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 406 | -180 | 1.442 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 221 | -141 | 1.640 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 397 | -180 | 1.452 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 125 | -93 | 1.743 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 166 | -116 | 1.696 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 237 | -151 | 1.640 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 986 | -448 | 1.454 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 150 | -62 | 1.417 |
| N2O | Nitrous oxide | 3 | Π | 589 | 443 | -146 | 1.329 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 75 | -20 | 1.262 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 383 | -83 | 1.218 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 180 | -64 | 1.355 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 155 | -47 | 1.305 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 436 | -110 | 1.252 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 383 | -78 | 1.203 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 205 | -49 | 1.240 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 415 | -84 | 1.201 |
| SiHCl3 | Trichlorosilane | 6 | E | 176 | 141 | -35 | 1.247 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 368 | -113 | 1.308 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 195 | -71 | 1.362 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 459 | -131 | 1.285 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1030 | -292 | 1.284 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 241 | -92 | 1.380 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 134 | -53 | 1.395 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 179 | -42 | 1.236 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 348 | -76 | 1.219 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 117 | -33 | 1.284 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 463 | -129 | 1.279 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 203 | -70 | 1.344 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 199 | -62 | 1.312 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 242 | -128 | 1.531 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 236 | -63 | 1.268 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 309 | -86 | 1.279 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 387 | -78 | 1.201 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 67 | -33 | 1.501 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 285 | -162 | 1.570 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 727 | -383 | 1.526 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 683 | -263 | 1.385 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 142 | 79 | 0.445 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 152 | -56 | 1.373 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 426 | -109 | 1.257 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 432 | -93 | 1.216 |
| C3 | carbon trimer | 3 | Πu | 63 | 194 | 131 | 0.327 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 354 | 166 | 0.531 |
| PO2 | Phosphorus dioxide | 2 | A1 | 397 | 317 | -80 | 1.252 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 884 | -443 | 1.501 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 847 | -229 | 1.270 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 681 | -147 | 1.215 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 468 | -126 | 1.269 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 482 | -99 | 1.205 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 205 | -76 | 1.373 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 536 | -144 | 1.268 |
| H2S2 | HSSH | 3 | A | 515 | 428 | -86 | 1.201 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 225 | -111 | 1.494 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1122 | -295 | 1.263 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 343 | -129 | 1.375 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 326 | -156 | 1.479 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 694 | -179 | 1.259 |
| AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 372 | -78 | 1.211 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 287 | -461 | 2.608 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 152 | -49 | 1.324 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 400 | -81 | 1.203 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1636 | -539 | 1.329 |
| HPO | HPO | 2 | A' | 1188 | 980 | -208 | 1.212 |
| SO | Sulfur monoxide | 1 | Σ | 1151 | 947 | -204 | 1.215 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1090 | -270 | 1.247 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 438 | -98 | 1.223 |
| H3O+ | hydronium | 2 | A1 | 954 | 620 | -335 | 1.541 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 491 | -142 | 1.289 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 223 | -50 | 1.223 |
| SCl | sulfur monochloride | 1 | Σ | 575 | 468 | -107 | 1.229 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 192 | -184 | 1.956 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 338 | -241 | 1.715 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 863 | -191 | 1.221 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 445 | -132 | 1.298 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 249 | -165 | 1.664 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 122 | -79 | 1.651 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 386 | -84 | 1.219 |
| BCl | boron monochloride | 1 | Σ | 840 | 682 | -158 | 1.232 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 897 | -269 | 1.300 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 282 | -98 | 1.349 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 529 | -150 | 1.283 |
| OBrO | OBrO | 2 | A1 | 312 | 247 | -65 | 1.265 |
| OBrO | OBrO | 3 | B2 | 849 | 656 | -193 | 1.295 |
| OBrO | OBrO | 1 | A1 | 799 | 640 | -159 | 1.248 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 596 | -129 | 1.217 |
| GeH2 | germylene | 2 | A1 | 916 | 1793 | 877 | 0.511 |
| GeH2 | germylene | 1 | A1 | 1856 | 914 | -942 | 2.031 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 530 | -132 | 1.248 |
| ClS2 | Sulfur chloride | 3 | A' | 196 | 162 | -34 | 1.208 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 355 | -95 | 1.267 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 619 | 304 | 0.509 |