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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
LSDA/6-31G
Calculated values were scaled by 0.9797.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 183 | 70 | 0.616 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 421 | 162 | 0.614 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 64 | -29 | 1.450 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 348 | 148 | 0.574 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 235 | -73 | 1.309 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 221 | -112 | 1.510 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 293 | -89 | 1.306 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 192 | -134 | 1.697 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 163 | -99 | 1.608 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 265 | -131 | 1.496 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 304 | -161 | 1.528 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 572 | -131 | 1.229 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 210 | -84 | 1.403 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 842 | -171 | 1.203 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 352 | -144 | 1.407 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 930 | -265 | 1.285 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 433 | -347 | 1.800 |
| CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 508 | -265 | 1.522 |
| CHONH2 | formamide | 12 | A" | 289 | 550 | 262 | 0.525 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 433 | -144 | 1.333 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 540 | -116 | 1.215 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 536 | -240 | 1.448 |
| CH3SCH3 | Dimethyl sulfide | 7 | A1 | 282 | 233 | -49 | 1.211 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 129 | -37 | 1.290 |
| N(CH3)3 | Trimethylamine | 7 | A1 | 367 | 297 | -70 | 1.236 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 312 | 172 | 0.448 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 45 | -23 | 1.499 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 53 | -22 | 1.414 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 305 | -72 | 1.237 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.722 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 443 | -111 | 1.250 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 32 | -98 | 4.062 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 67 | -70 | 2.054 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 54 | -11 | 1.207 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 544 | -123 | 1.226 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 148 | -106 | 1.720 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 345 | -76 | 1.220 |
| C4H4N2 | Pyrazine | 7 | Au | 350 | 283 | -67 | 1.238 |
| N2H4 | Hydrazine | 12 | B | 966 | 184 | -782 | 5.261 |
| N2H4 | Hydrazine | 7 | A | 377 | 184 | -193 | 2.053 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 923 | -188 | 1.204 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 45 | -195 | 5.344 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | -31 | -79 | -1.532 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 319 | 116 | 0.637 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 795 | -189 | 1.237 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 262 | -66 | 1.250 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 96 | -66 | 1.691 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3419 | 819 | 0.760 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 151 | 90 | 0.404 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 600 | -121 | 1.201 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 99 | -232 | 3.358 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.474 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 208 | -56 | 1.271 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 275 | -76 | 1.276 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 331 | -181 | 1.545 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 503 | -254 | 1.505 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 173 | -54 | 1.313 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 87 | -99 | 2.130 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 192 | -48 | 1.248 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 76 | -41 | 1.549 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 226 | -48 | 1.212 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2910 | 1430 | 0.509 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2918 | 1409 | 0.517 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2903 | 1542 | 0.469 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1192 | 534 | 0.552 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 142 | -128 | 1.906 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 824 | -165 | 1.201 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 451 | -311 | 1.688 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 139 | -31 | 1.224 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 567 | -165 | 1.292 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 135 | -61 | 1.453 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 431 | 174 | 0.596 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 155 | -145 | 1.941 |
| SiF2 | Silicon difluoride | 2 | A1 | 345 | 264 | -81 | 1.307 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 214 | -64 | 1.297 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 221 | 77 | 0.652 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.313 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 279 | -57 | 1.203 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 620 | -138 | 1.223 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 212 | 83 | 0.609 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 260 | -101 | 1.387 |
| CH2+ | methylene cation | 2 | A1 | 968 | 797 | -171 | 1.215 |
| C4H9N | Cyclobutylamine | 19 | A' | 606 | 471 | -135 | 1.288 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 202 | -145 | 1.719 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 604 | -169 | 1.280 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 372 | -243 | 1.653 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 311 | -214 | 1.685 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 110 | -248 | 3.251 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 887 | -249 | 1.281 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 165 | -99 | 1.597 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 941 | -328 | 1.348 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 344 | -200 | 1.579 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 710 | -175 | 1.246 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 330 | -223 | 1.676 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 208 | -177 | 1.849 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 655 | -193 | 1.294 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 219 | -169 | 1.771 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 318 | -221 | 1.694 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1083 | -419 | 1.386 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3139 | -599 | 1.191 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3321 | -417 | 1.126 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2706 | -408 | 1.151 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 469 | -104 | 1.222 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 153 | -35 | 1.230 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 293 | -67 | 1.229 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 304 | -69 | 1.227 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 976 | -386 | 1.395 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 876 | -276 | 1.315 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 370 | -147 | 1.398 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 774 | -291 | 1.376 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 293 | -205 | 1.700 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 998 | -393 | 1.394 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 345 | -185 | 1.536 |
| AlCl3 | Aluminum trichloride | 4 | E' | 150 | 125 | -25 | 1.203 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 162 | -71 | 1.434 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 853 | 264 | 0.691 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 189 | -216 | 2.144 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 185 | -88 | 1.475 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1079 | -583 | 1.540 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 230 | -181 | 1.786 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 659 | -157 | 1.237 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 138 | -36 | 1.258 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 409 | -166 | 1.405 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 350 | -170 | 1.485 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 378 | -155 | 1.410 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3609 | -530 | 1.147 |
| NH3 | Ammonia | 2 | A1 | 950 | 235 | -715 | 4.041 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 199 | -180 | 1.902 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 332 | -226 | 1.680 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 899 | -237 | 1.264 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 350 | -198 | 1.564 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 676 | -206 | 1.304 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 609 | -222 | 1.365 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 187 | -101 | 1.542 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 303 | -203 | 1.668 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 276 | -146 | 1.530 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 102 | -122 | 2.194 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1152 | -300 | 1.260 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 383 | -109 | 1.286 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 116 | -78 | 1.678 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 239 | -105 | 1.442 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 376 | -79 | 1.209 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 973 | -278 | 1.286 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 208 | -76 | 1.367 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 136 | -62 | 1.455 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 37 | -334 | 10.036 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 383 | -78 | 1.205 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 392 | -100 | 1.255 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 235 | -109 | 1.461 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 338 | -149 | 1.439 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 715 | -177 | 1.247 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 345 | -187 | 1.542 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 353 | -122 | 1.345 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 251 | -102 | 1.406 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 89 | -139 | 2.566 |
| SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 320 | -92 | 1.289 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 306 | -83 | 1.273 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 200 | -68 | 1.340 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 301 | -71 | 1.237 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 313 | -73 | 1.234 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 630 | -193 | 1.307 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 325 | -226 | 1.695 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1129 | -357 | 1.316 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 920 | -230 | 1.251 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 1008 | -235 | 1.233 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 694 | -202 | 1.291 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 267 | -142 | 1.529 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 321 | -197 | 1.616 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 206 | -184 | 1.894 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 347 | -215 | 1.619 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 143 | -123 | 1.859 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 244 | -59 | 1.240 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 155 | -126 | 1.812 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 275 | -140 | 1.511 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 555 | -128 | 1.230 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 206 | -106 | 1.514 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 231 | -138 | 1.598 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 143 | -94 | 1.661 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 250 | -78 | 1.312 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 603 | -149 | 1.248 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 216 | -226 | 2.043 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 86 | -242 | 3.826 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 243 | -53 | 1.219 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 882 | -323 | 1.366 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 269 | -139 | 1.519 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 413 | -173 | 1.420 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 220 | -142 | 1.642 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 403 | -174 | 1.431 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 120 | -98 | 1.820 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 167 | -115 | 1.685 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 244 | -144 | 1.592 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1040 | -394 | 1.378 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 73 | -139 | 2.910 |
| N2O | Nitrous oxide | 3 | Π | 589 | 466 | -123 | 1.265 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 74 | -21 | 1.285 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 377 | -89 | 1.235 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 175 | -69 | 1.394 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 161 | -41 | 1.254 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 378 | -83 | 1.219 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 205 | -49 | 1.236 |
| SiHCl3 | Trichlorosilane | 6 | E | 176 | 141 | -35 | 1.247 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 289 | -60 | 1.206 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 207 | -50 | 1.242 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 377 | -104 | 1.276 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 195 | -71 | 1.361 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 468 | -122 | 1.259 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1057 | -265 | 1.250 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 244 | -89 | 1.367 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 132 | -55 | 1.412 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 180 | -41 | 1.227 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 117 | -33 | 1.279 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 474 | -118 | 1.249 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 202 | -71 | 1.349 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 197 | -64 | 1.326 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 247 | -123 | 1.496 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 231 | -68 | 1.292 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 317 | -78 | 1.246 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 64 | -36 | 1.571 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 293 | -154 | 1.527 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 753 | -358 | 1.475 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 705 | -241 | 1.342 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 133 | -27 | 1.205 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 201 | -64 | 1.317 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 148 | 85 | 0.426 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 148 | -60 | 1.401 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 436 | -99 | 1.226 |
| C3 | carbon trimer | 3 | Πu | 63 | 160 | 97 | 0.396 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 313 | 125 | 0.601 |
| PO2 | Phosphorus dioxide | 2 | A1 | 397 | 317 | -80 | 1.252 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 993 | -335 | 1.337 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 847 | -229 | 1.271 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 467 | -127 | 1.271 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 481 | -100 | 1.208 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 201 | -80 | 1.400 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 528 | -152 | 1.288 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 220 | -116 | 1.527 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1157 | -260 | 1.224 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 338 | -134 | 1.397 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 324 | -158 | 1.487 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 699 | -174 | 1.249 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 181 | -567 | 4.130 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 149 | -51 | 1.344 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1636 | -539 | 1.330 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 242 | -113 | 1.469 |
| HPO | HPO | 2 | A' | 1188 | 975 | -213 | 1.219 |
| SO | Sulfur monoxide | 1 | Σ | 1151 | 938 | -213 | 1.227 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1051 | -309 | 1.293 |
| H3O+ | hydronium | 2 | A1 | 954 | 682 | -272 | 1.399 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 485 | -147 | 1.304 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 1015 | -219 | 1.216 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 1148 | -257 | 1.224 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 207 | -67 | 1.322 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 860 | -193 | 1.225 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 469 | -108 | 1.230 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 313 | 111 | 0.644 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 389 | -81 | 1.208 |
| B2H6 | Diborane | 14 | B2u | 368 | 304 | -64 | 1.212 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 896 | -270 | 1.302 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 276 | -104 | 1.377 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 521 | -158 | 1.303 |
| OBrO | OBrO | 2 | A1 | 312 | 250 | -62 | 1.249 |
| OBrO | OBrO | 3 | B2 | 849 | 683 | -166 | 1.243 |
| OBrO | OBrO | 1 | A1 | 799 | 654 | -145 | 1.222 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 592 | -133 | 1.225 |
| GeH2 | germylene | 2 | A1 | 916 | 1773 | 857 | 0.517 |
| GeH2 | germylene | 1 | A1 | 1856 | 897 | -959 | 2.068 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 114 | 63 | 0.448 |
| ClS2 | Sulfur chloride | 3 | A' | 196 | 158 | -38 | 1.239 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 364 | -86 | 1.236 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 627 | 312 | 0.502 |