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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
B3LYP/6-31G
Calculated values were scaled by 0.962.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| NH2CONH2 | Urea | 9 | A2 | 233 | 179 | -54 | 1.300 |
| NH2CONH2 | Urea | 17 | B2 | 1004 | 3488 | 2484 | 0.288 |
| NH2CONH2 | Urea | 16 | B2 | 1393 | 3625 | 2232 | 0.384 |
| NH2CONH2 | Urea | 18 | B2 | 543 | 986 | 443 | 0.551 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.639 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 414 | 155 | 0.626 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 328 | 128 | 0.609 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 52 | -25 | 1.486 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 197 | -129 | 1.657 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 156 | -106 | 1.675 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 262 | -134 | 1.514 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 295 | -170 | 1.579 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 540 | -163 | 1.302 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 209 | -85 | 1.410 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1034 | -235 | 1.227 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 621 | -150 | 1.241 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 775 | -238 | 1.308 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 334 | -162 | 1.484 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 945 | -250 | 1.265 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 560 | -220 | 1.393 |
| CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 596 | -177 | 1.298 |
| CHONH2 | formamide | 12 | A" | 289 | 514 | 225 | 0.561 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 537 | -119 | 1.222 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 539 | -238 | 1.441 |
| CH3SCH3 | Dimethyl sulfide | 7 | A1 | 282 | 233 | -49 | 1.209 |
| C2H4O | Ethylene oxide | 15 | B2 | 892 | 730 | -162 | 1.222 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 226 | -50 | 1.221 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 131 | -35 | 1.270 |
| N(CH3)3 | Trimethylamine | 7 | A1 | 367 | 304 | -63 | 1.208 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 293 | 153 | 0.477 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 53 | -15 | 1.283 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 526 | -106 | 1.201 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 59 | -16 | 1.277 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 90 | -46 | 1.509 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 49 | -61 | 2.256 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 103 | -85 | 1.827 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 437 | -117 | 1.267 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 86 | -44 | 1.514 |
| C5H12 | Pentane | 23 | A2 | 131 | 108 | -23 | 1.217 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 238 | -48 | 1.201 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 57 | -80 | 2.395 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 47 | -18 | 1.389 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 229 | -59 | 1.259 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 542 | -125 | 1.231 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 90 | -20 | 1.218 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 113 | -141 | 2.248 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 143 | -56 | 1.387 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 148 | -45 | 1.303 |
| N2H4 | Hydrazine | 12 | B | 966 | 566 | -400 | 1.705 |
| N2H4 | Hydrazine | 6 | A | 780 | 621 | -159 | 1.257 |
| HOCN | cyanic acid | 5 | A' | 460 | 380 | -80 | 1.209 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 97 | -143 | 2.467 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 297 | 94 | 0.685 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 782 | -202 | 1.258 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 264 | -64 | 1.241 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 662 | -153 | 1.231 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 80 | -82 | 2.014 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 941 | -287 | 1.304 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 833 | -185 | 1.221 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 142 | 81 | 0.430 |
| HCNO | fulminic acid | 5 | Π | 224 | 350 | 126 | 0.641 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 600 | -121 | 1.201 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 98 | -233 | 3.393 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 293 | 156 | 0.467 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 174 | -90 | 1.517 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 262 | -89 | 1.340 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 314 | -198 | 1.629 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 480 | -277 | 1.578 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 177 | -50 | 1.280 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 132 | -54 | 1.407 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 190 | -50 | 1.262 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 74 | -43 | 1.580 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 408 | -101 | 1.248 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 216 | -58 | 1.267 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 153 | -117 | 1.767 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 807 | -182 | 1.225 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 549 | -213 | 1.388 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 944 | -219 | 1.232 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 660 | -249 | 1.378 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 534 | -198 | 1.370 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 124 | -72 | 1.578 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 421 | 165 | 0.609 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 211 | -89 | 1.422 |
| SiF2 | Silicon difluoride | 2 | A1 | 345 | 276 | -69 | 1.251 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 216 | -62 | 1.289 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 215 | 71 | 0.671 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 140 | -31 | 1.218 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 352 | -104 | 1.296 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 273 | -62 | 1.227 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 584 | -174 | 1.298 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 161 | -33 | 1.207 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 201 | 72 | 0.643 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 251 | -110 | 1.436 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 129 | -45 | 1.354 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 206 | -141 | 1.685 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 579 | -194 | 1.335 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 376 | -240 | 1.637 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 316 | -209 | 1.663 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 383 | 149 | 0.611 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 102 | -256 | 3.510 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 874 | -262 | 1.300 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 150 | -114 | 1.761 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 879 | -390 | 1.444 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 338 | -206 | 1.609 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 689 | -196 | 1.285 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 330 | -223 | 1.677 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 218 | -167 | 1.763 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 638 | -210 | 1.330 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 221 | -167 | 1.757 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 310 | -229 | 1.737 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 992 | -510 | 1.514 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3052 | -687 | 1.225 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3332 | -406 | 1.122 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 464 | -109 | 1.236 |
| CCl | carbon monochloride | 1 | Σ | 877 | 687 | -190 | 1.276 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 968 | -207 | 1.214 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 152 | -36 | 1.237 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 433 | -94 | 1.216 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 491 | -99 | 1.203 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 294 | -66 | 1.225 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 305 | -67 | 1.221 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 965 | -397 | 1.411 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 866 | -286 | 1.330 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 374 | -143 | 1.383 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 741 | -324 | 1.436 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 275 | -223 | 1.812 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 946 | -445 | 1.471 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 335 | -195 | 1.584 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 373 | -96 | 1.257 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 450 | -105 | 1.233 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 163 | -70 | 1.426 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 279 | -270 | 1.967 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 294 | -295 | 2.000 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 189 | -216 | 2.138 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 648 | -413 | 1.638 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 744 | -571 | 1.769 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 505 | -210 | 1.416 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 173 | -100 | 1.576 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -190 | -601 | -2.166 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 770 | -891 | 2.157 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 641 | -175 | 1.272 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 140 | -34 | 1.241 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 414 | -161 | 1.389 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 356 | -164 | 1.462 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 383 | -150 | 1.392 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3597 | -541 | 1.151 |
| NH3 | Ammonia | 2 | A1 | 950 | 440 | -510 | 2.159 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 210 | -168 | 1.801 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 925 | -232 | 1.251 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 324 | -234 | 1.722 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 835 | -301 | 1.361 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 343 | -205 | 1.599 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 653 | -229 | 1.351 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 591 | -240 | 1.407 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 182 | -105 | 1.579 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 307 | -199 | 1.650 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 275 | -147 | 1.535 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 141 | -83 | 1.583 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1154 | -299 | 1.259 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 362 | -130 | 1.360 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 117 | -77 | 1.655 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 238 | -106 | 1.445 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 353 | -102 | 1.289 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 945 | -306 | 1.324 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 203 | -81 | 1.396 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 409 | -95 | 1.231 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 190 | -62 | 1.329 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 138 | -60 | 1.439 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 449 | -111 | 1.246 |
| HN3 | hydrogen azide | 6 | A" | 607 | 505 | -102 | 1.203 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 535 | -112 | 1.210 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 394 | -98 | 1.248 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 246 | -98 | 1.397 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 350 | -137 | 1.393 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 702 | -190 | 1.270 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 362 | -170 | 1.468 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 366 | -109 | 1.297 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 265 | -88 | 1.334 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 93 | -135 | 2.462 |
| SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 333 | -79 | 1.236 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 312 | -77 | 1.246 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 205 | -63 | 1.304 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 306 | -66 | 1.217 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 318 | -68 | 1.214 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 611 | -212 | 1.346 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 321 | -230 | 1.718 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1130 | -356 | 1.315 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 957 | -286 | 1.299 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 670 | -226 | 1.337 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 262 | -147 | 1.563 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 856 | -294 | 1.344 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 317 | -201 | 1.635 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 218 | -172 | 1.790 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 340 | -222 | 1.655 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 149 | -117 | 1.787 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 245 | -58 | 1.236 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 171 | -110 | 1.647 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 467 | -120 | 1.257 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 298 | -117 | 1.394 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 537 | -146 | 1.272 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 220 | -92 | 1.417 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 265 | -104 | 1.394 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 157 | -80 | 1.513 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 227 | -101 | 1.446 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 606 | -146 | 1.241 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 281 | -161 | 1.575 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 194 | -134 | 1.689 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 243 | -53 | 1.218 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 829 | -376 | 1.454 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 251 | -157 | 1.625 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 395 | -191 | 1.483 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 216 | -146 | 1.679 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 390 | -187 | 1.479 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 119 | -99 | 1.827 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 164 | -118 | 1.721 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 229 | -159 | 1.696 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 962 | -472 | 1.490 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 142 | -70 | 1.489 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 323 | -68 | 1.211 |
| N2O | Nitrous oxide | 3 | Π | 589 | 438 | -151 | 1.344 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 72 | -23 | 1.317 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 371 | -95 | 1.256 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 177 | -67 | 1.378 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 151 | -51 | 1.337 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 425 | -121 | 1.286 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 373 | -88 | 1.237 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 204 | -50 | 1.246 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 406 | -93 | 1.230 |
| SiHCl3 | Trichlorosilane | 6 | E | 176 | 141 | -35 | 1.248 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 209 | -48 | 1.228 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 353 | -128 | 1.362 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 191 | -75 | 1.394 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 444 | -146 | 1.329 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1012 | -310 | 1.306 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 237 | -96 | 1.406 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 131 | -56 | 1.424 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 178 | -43 | 1.240 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 338 | -86 | 1.255 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 117 | -33 | 1.283 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 439 | -153 | 1.350 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 195 | -78 | 1.402 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 189 | -72 | 1.381 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 229 | -141 | 1.613 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 222 | -77 | 1.345 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 291 | -104 | 1.357 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 360 | -105 | 1.291 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 62 | -38 | 1.617 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 280 | -167 | 1.596 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 698 | -412 | 1.589 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 665 | -280 | 1.421 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 129 | -31 | 1.238 |
| GeCl2 | Germanium dichloride | 1 | A1 | 409 | 338 | -71 | 1.210 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 201 | -64 | 1.320 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 138 | 75 | 0.456 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 149 | -59 | 1.400 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 413 | -122 | 1.295 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 420 | -105 | 1.251 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 1005 | -213 | 1.212 |
| C3 | carbon trimer | 3 | Πu | 63 | 211 | 148 | 0.300 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 315 | 127 | 0.597 |
| PO2 | Phosphorus dioxide | 2 | A1 | 397 | 316 | -81 | 1.256 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 846 | -482 | 1.570 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 829 | -247 | 1.298 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 575 | 222 | 0.614 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 430 | -179 | 1.416 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 489 | -112 | 1.228 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 289 | -72 | 1.249 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 373 | -94 | 1.253 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 316 | -69 | 1.220 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 380 | 116 | 0.696 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 672 | -156 | 1.232 |
| AlS | Aluminum sulfide | 1 | Σ | 617 | 505 | -112 | 1.222 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 616 | -124 | 1.201 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 447 | -147 | 1.330 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 465 | -116 | 1.248 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 199 | -82 | 1.412 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 513 | -167 | 1.325 |
| H2S2 | HSSH | 3 | A | 515 | 413 | -101 | 1.246 |
| H2S2 | HSSH | 4 | A | 417 | 328 | -89 | 1.272 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 449 | -102 | 1.227 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 227 | -109 | 1.483 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1101 | -316 | 1.287 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 345 | -127 | 1.369 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 325 | -157 | 1.484 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 682 | -191 | 1.280 |
| AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 369 | -81 | 1.219 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 337 | -411 | 2.219 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 149 | -51 | 1.342 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 422 | -87 | 1.206 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 424 | -97 | 1.230 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 391 | -91 | 1.233 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1614 | -561 | 1.348 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 248 | -107 | 1.433 |
| HPO | HPO | 2 | A' | 1188 | 963 | -225 | 1.233 |
| SO | Sulfur monoxide | 1 | Σ | 1151 | 928 | -223 | 1.241 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1056 | -304 | 1.288 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 427 | -109 | 1.255 |
| H3O+ | hydronium | 2 | A1 | 954 | 611 | -343 | 1.561 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 496 | -136 | 1.274 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 1015 | -219 | 1.215 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 1158 | -247 | 1.213 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 204 | -69 | 1.339 |
| ClO | Monochlorine monoxide | 1 | Σ | 854 | 706 | -148 | 1.210 |
| SCl | sulfur monochloride | 1 | Σ | 575 | 454 | -121 | 1.266 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 201 | -175 | 1.870 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 356 | -223 | 1.626 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 292 | -76 | 1.259 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 603 | -123 | 1.203 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 846 | -207 | 1.245 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 436 | -141 | 1.325 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 250 | -164 | 1.654 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 114 | -87 | 1.761 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 472 | -110 | 1.233 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 369 | -101 | 1.274 |
| BCl | boron monochloride | 1 | Σ | 840 | 676 | -164 | 1.242 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 876 | -291 | 1.332 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 276 | -104 | 1.376 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 510 | -169 | 1.330 |
| OBrO | OBrO | 2 | A1 | 312 | 240 | -72 | 1.300 |
| OBrO | OBrO | 3 | B2 | 849 | 624 | -225 | 1.361 |
| OBrO | OBrO | 1 | A1 | 799 | 616 | -183 | 1.297 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 577 | -148 | 1.257 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 30 | -21 | 1.714 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 515 | -147 | 1.286 |
| ClS2 | Sulfur chloride | 3 | A' | 196 | 158 | -38 | 1.242 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 344 | -106 | 1.308 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 620 | 305 | 0.508 |