|
|
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
HF/LANL2DZ
Calculated values were scaled by 0.8999.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| NH2CONH2 | Urea | 16 | B2 | 1393 | 3617 | 2224 | 0.385 |
| NH2CONH2 | Urea | 17 | B2 | 1004 | 3477 | 2473 | 0.289 |
| NH2CONH2 | Urea | 18 | B2 | 543 | 1018 | 475 | 0.533 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 173 | 60 | 0.653 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 545 | -112 | 1.205 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 292 | 92 | 0.684 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 26 | -51 | 2.962 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 637 | -369 | 1.578 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 277 | -105 | 1.381 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 235 | -73 | 1.313 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 239 | -94 | 1.393 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 676 | -337 | 1.498 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 529 | -174 | 1.329 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 282 | -214 | 1.761 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 217 | -77 | 1.353 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 221 | -105 | 1.472 |
| C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 732 | -254 | 1.347 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 252 | -144 | 1.570 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 170 | -92 | 1.539 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 289 | -176 | 1.611 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 585 | -195 | 1.333 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 927 | -268 | 1.289 |
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 1284 | -516 | 1.402 |
| CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 587 | -186 | 1.317 |
| CHONH2 | formamide | 12 | A" | 289 | 512 | 224 | 0.563 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 222 | -54 | 1.244 |
| N(CH3)3 | Trimethylamine | 22 | E | 281 | 224 | -57 | 1.253 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 300 | 160 | 0.466 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 520 | -112 | 1.215 |
| CH3COOCH3 | methyl acetate | 17 | A' | 303 | 249 | -54 | 1.217 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 89 | -21 | 1.234 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 436 | -118 | 1.270 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 96 | -92 | 1.962 |
| CH3OCHO | methyl formate | 12 | A' | 318 | 261 | -57 | 1.217 |
| C5H12 | Pentane | 23 | A2 | 131 | 98 | -33 | 1.332 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 218 | -68 | 1.314 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 93 | -44 | 1.480 |
| C3H6O3 | 1,3,5-Trioxane | 7 | A1 | 476 | 366 | -110 | 1.300 |
| C3H6O3 | 1,3,5-Trioxane | 20 | E | 307 | 232 | -75 | 1.323 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 146 | -47 | 1.318 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 223 | -65 | 1.293 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 195 | -62 | 1.318 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 107 | -147 | 2.383 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 146 | -53 | 1.361 |
| C2H4O3 | trioxolane124 | 11 | A | 352 | 288 | -64 | 1.224 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 157 | -36 | 1.231 |
| N2H4 | Hydrazine | 6 | A | 780 | 606 | -174 | 1.288 |
| N2H4 | Hydrazine | 7 | A | 377 | 546 | 170 | 0.690 |
| N2H4 | Hydrazine | 12 | B | 966 | 662 | -304 | 1.459 |
| C2H4S | Thiirane | 5 | A1 | 627 | 511 | -117 | 1.228 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 108 | -132 | 2.220 |
| OCS | Carbonyl sulfide | 2 | Σ | 859 | 709 | -150 | 1.211 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3457 | 857 | 0.752 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 263 | -65 | 1.245 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 673 | -142 | 1.211 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 595 | -150 | 1.253 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 57 | -105 | 2.853 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 983 | -245 | 1.249 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 143 | 82 | 0.427 |
| HCNO | fulminic acid | 3 | Σ | 1254 | 864 | -390 | 1.451 |
| HCNO | fulminic acid | 5 | Π | 224 | 468 | 244 | 0.479 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 111 | -23 | 1.208 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.475 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 82 | -20 | 1.237 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 93 | -238 | 3.565 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 255 | -96 | 1.376 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 156 | -108 | 1.695 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 478 | -279 | 1.583 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 334 | -178 | 1.532 |
| C3H8O2S | (Methylsulphonyl)ethane | 23 | ?a | 954 | 788 | -166 | 1.211 |
| C3H8O2S | (Methylsulphonyl)ethane | 24 | ?a | 1060 | 745 | -315 | 1.422 |
| C3H8O2S | (Methylsulphonyl)ethane | 27 | ?a | 674 | 527 | -147 | 1.278 |
| C3H8O2S | (Methylsulphonyl)ethane | 28 | ?a | 519 | 368 | -151 | 1.409 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 288 | -203 | 1.705 |
| C3H8O2S | (Methylsulphonyl)ethane | 30 | ?a | 384 | 272 | -112 | 1.414 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 228 | -96 | 1.420 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 187 | -70 | 1.376 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 183 | -44 | 1.238 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 405 | -104 | 1.258 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 65 | -52 | 1.806 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 219 | -55 | 1.251 |
| CO+ | carbon monoxide cation | 1 | Σ | 2214 | 1793 | -421 | 1.235 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 469 | 199 | 0.576 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 800 | -189 | 1.236 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 594 | -168 | 1.283 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 576 | -116 | 1.201 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 962 | -201 | 1.209 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 688 | -221 | 1.321 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 382 | -350 | 1.918 |
| MgO | magnesium oxide | 1 | Σ | 785 | 608 | -177 | 1.291 |
| GeO2 | Germanium dioxide | 2 | Σu | 1062 | 852 | -210 | 1.247 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 482 | 225 | 0.532 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 339 | -120 | 1.353 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 229 | -49 | 1.214 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 364 | -92 | 1.254 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 114 | -57 | 1.503 |
| OCSe | Carbonyl selenide | 2 | Σ | 644 | 499 | -145 | 1.290 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 608 | -122 | 1.201 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 625 | -133 | 1.212 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 151 | -43 | 1.281 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 246 | -115 | 1.465 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 189 | 60 | 0.682 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 418 | -110 | 1.264 |
| CN | Cyano radical | 1 | Σ | 2069 | 1516 | -552 | 1.364 |
| C2H+ | Ethynyl cation | 2 | Σ | 1832 | 1526 | -306 | 1.201 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 833 | 284 | 0.659 |
| CH3 | Methyl radical | 2 | A2" | 606 | 469 | -138 | 1.293 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 117 | -57 | 1.491 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 612 | -161 | 1.264 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 428 | -187 | 1.437 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 368 | -157 | 1.427 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 248 | -99 | 1.396 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 858 | -278 | 1.324 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 130 | -134 | 2.027 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 93 | -265 | 3.847 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 787 | -482 | 1.613 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 609 | -239 | 1.393 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 349 | -195 | 1.557 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 257 | -128 | 1.500 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 244 | -144 | 1.587 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 308 | -231 | 1.753 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 737 | -765 | 2.039 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 342 | -211 | 1.616 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 406 | -84 | 1.206 |
| HO2 | Hydroperoxy radical | 3 | A' | 1098 | 912 | -186 | 1.204 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3271 | -467 | 1.143 |
| CF | Fluoromethylidyne | 1 | Σ | 1308 | 1049 | -259 | 1.246 |
| CCl | carbon monochloride | 1 | Σ | 877 | 626 | -251 | 1.401 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 956 | -219 | 1.229 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 439 | -88 | 1.200 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 491 | -99 | 1.202 |
| CH2CHO | Vinyloxy radical | 11 | A" | 557 | 801 | 244 | 0.695 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 932 | -219 | 1.235 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 416 | -102 | 1.245 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1006 | -356 | 1.354 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 731 | -334 | 1.458 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 268 | -230 | 1.859 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 824 | -567 | 1.688 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 324 | -206 | 1.635 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 246 | -223 | 1.910 |
| KCl | Potassium Chloride | 1 | Σ | 281 | 232 | -49 | 1.212 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 182 | -51 | 1.281 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 725 | -336 | 1.464 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 70 | -645 | 10.175 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 46 | -503 | 11.868 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 86 | -1229 | 15.333 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 54 | -535 | 10.897 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 20 | -385 | 20.279 |
| SiO2 | silicon dioxide | 2 | Σu | 1416 | 1179 | -237 | 1.201 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 317 | -94 | 1.296 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 663 | -153 | 1.231 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 443 | -132 | 1.297 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 410 | -123 | 1.299 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 137 | -37 | 1.270 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 390 | -130 | 1.335 |
| NH3 | Ammonia | 2 | A1 | 950 | 525 | -425 | 1.808 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 785 | -351 | 1.448 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 602 | -230 | 1.382 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 374 | -174 | 1.464 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 306 | -116 | 1.379 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 258 | -121 | 1.467 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1153 | -299 | 1.260 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 784 | -373 | 1.475 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 346 | -212 | 1.612 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 329 | -177 | 1.538 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 223 | -65 | 1.291 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 765 | -486 | 1.636 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 388 | -104 | 1.269 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 259 | -85 | 1.326 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 148 | -46 | 1.311 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 209 | -75 | 1.358 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 408 | -96 | 1.235 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 203 | -49 | 1.241 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 151 | -47 | 1.312 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 178 | -193 | 2.085 |
| KBr | Potassium Bromide | 1 | Σ | 213 | 176 | -37 | 1.209 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 463 | -97 | 1.210 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 949 | -201 | 1.212 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 390 | -97 | 1.248 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 285 | -59 | 1.206 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 407 | -125 | 1.307 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 142 | -86 | 1.607 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 293 | -60 | 1.203 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 211 | -57 | 1.270 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 323 | -66 | 1.203 |
| AlF3 | Aluminum trifluoride | 4 | E' | 263 | 219 | -44 | 1.201 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1134 | -352 | 1.311 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 788 | -455 | 1.578 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 754 | -396 | 1.526 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 746 | -150 | 1.200 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 604 | -219 | 1.362 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 361 | -201 | 1.558 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 342 | -209 | 1.612 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 329 | -189 | 1.573 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 287 | -122 | 1.423 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 259 | -131 | 1.505 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 218 | -48 | 1.218 |
| FNO3 | Fluorine nitrate | 1 | A' | 1759 | 1460 | -299 | 1.205 |
| FNO3 | Fluorine nitrate | 9 | A" | 152 | 97 | -55 | 1.564 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 208 | -73 | 1.354 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 197 | -40 | 1.205 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 266 | -62 | 1.232 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 249 | -79 | 1.319 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 348 | -94 | 1.270 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 625 | -580 | 1.928 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 399 | -178 | 1.445 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 261 | -147 | 1.564 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 148 | -70 | 1.474 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 176 | -106 | 1.603 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 452 | -134 | 1.296 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 240 | -148 | 1.618 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 684 | -750 | 2.095 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 230 | -132 | 1.573 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 317 | -73 | 1.232 |
| N2O | Nitrous oxide | 2 | Σ | 1285 | 865 | -420 | 1.485 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 425 | -121 | 1.284 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 381 | -85 | 1.222 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 147 | -55 | 1.379 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 60 | -35 | 1.586 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 185 | -59 | 1.322 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 416 | -83 | 1.200 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 933 | -389 | 1.417 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 366 | -115 | 1.315 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 199 | -67 | 1.334 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 477 | -113 | 1.238 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 246 | -87 | 1.354 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 146 | -41 | 1.283 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 348 | -76 | 1.217 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 296 | -99 | 1.337 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 247 | -123 | 1.498 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 385 | -80 | 1.207 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 229 | -70 | 1.306 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 464 | -128 | 1.276 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 202 | -71 | 1.349 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 67 | -33 | 1.502 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 195 | -66 | 1.339 |
| O3 | Ozone | 3 | B2 | 1042 | 804 | -238 | 1.296 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 559 | -387 | 1.692 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 245 | -202 | 1.826 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 745 | -365 | 1.490 |
| GeCl2 | Germanium dichloride | 1 | A1 | 409 | 339 | -70 | 1.207 |
| NO | Nitric oxide | 1 | Σ | 1904 | 1043 | -861 | 1.826 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 389 | 124 | 0.681 |
| N2O4 | Dinitrogen tetroxide | 4 | Au | 82 | 56 | -26 | 1.458 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 387 | 146 | 0.623 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 300 | 95 | 0.684 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 110 | 47 | 0.572 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 419 | -106 | 1.252 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 158 | -50 | 1.319 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 436 | -99 | 1.228 |
| SiF | silicon monofluoride | 1 | Σ | 857 | 709 | -148 | 1.210 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 312 | -907 | 3.907 |
| FO | Oxygen monofluoride | 1 | Σ | 1053 | 2 | -1051 | 599.184 |
| C3 | carbon trimer | 3 | Πu | 63 | 300 | 236 | 0.212 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 426 | 238 | 0.441 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 817 | -259 | 1.317 |
| PO2 | Phosphorus dioxide | 2 | A1 | 397 | 311 | -86 | 1.277 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 866 | -462 | 1.533 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 567 | 214 | 0.622 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 479 | 156 | 0.674 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 460 | -141 | 1.306 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 254 | -107 | 1.419 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 337 | -130 | 1.387 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 179 | -85 | 1.477 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 20 | -808 | 41.798 |
| AlS | Aluminum sulfide | 1 | Σ | 617 | 381 | -236 | 1.618 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 225 | -514 | 3.285 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 825 | -415 | 1.503 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -336 | -931 | -1.766 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 462 | -119 | 1.257 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 196 | -85 | 1.436 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 473 | -207 | 1.436 |
| H2S2 | HSSH | 3 | A | 515 | 408 | -106 | 1.260 |
| H2S2 | HSSH | 4 | A | 417 | 306 | -111 | 1.364 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 445 | -106 | 1.238 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1024 | -393 | 1.384 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 694 | -179 | 1.258 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 372 | -100 | 1.268 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 348 | -134 | 1.384 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 250 | -86 | 1.342 |
| AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 366 | -84 | 1.230 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1509 | -432 | 1.286 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 402 | -346 | 1.859 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 428 | -94 | 1.219 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 421 | -88 | 1.210 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 378 | -104 | 1.275 |
| AlF | Aluminum monofluoride | 1 | Σ | 802 | 668 | -134 | 1.201 |
| BF | Boron monofluoride | 1 | Σ | 1402 | 1095 | -307 | 1.281 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1658 | -517 | 1.312 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 289 | -66 | 1.227 |
| BeCl | beryllium chloride | 1 | Σ | 847 | 692 | -154 | 1.223 |
| AlF2Cl | Aluminum chloride difluoride | 3 | A1 | 250 | 204 | -46 | 1.228 |
| AlF2Cl | Aluminum chloride difluoride | 6 | B2 | 200 | 157 | -43 | 1.272 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 410 | -126 | 1.307 |
| NF | nitrogen fluoride | 1 | Σ | 1141 | 926 | -216 | 1.233 |
| H3O+ | hydronium | 2 | A1 | 954 | 634 | -320 | 1.505 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 511 | -121 | 1.237 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 631 | -602 | 1.955 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 642 | -337 | 1.525 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1429 | -308 | 1.215 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 85 | -39 | 1.456 |
| ClO | Monochlorine monoxide | 1 | Σ | 854 | 1 | -852 | 642.812 |
| SCl | sulfur monochloride | 1 | Σ | 575 | 30 | -544 | 18.977 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 290 | -77 | 1.267 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 1 | -725 | 691.723 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 624 | -138 | 1.221 |
| PF | phosphorus monofluoride | 1 | Σ | 847 | 693 | -153 | 1.221 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 838 | -215 | 1.257 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 376 | -201 | 1.533 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 997 | -203 | 1.204 |
| BCl | boron monochloride | 1 | Σ | 840 | 618 | -222 | 1.360 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 897 | -270 | 1.301 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 503 | -176 | 1.351 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 290 | -90 | 1.309 |
| OBrO | OBrO | 1 | A1 | 799 | 561 | -238 | 1.424 |
| OBrO | OBrO | 2 | A1 | 312 | 221 | -91 | 1.412 |
| OBrO | OBrO | 3 | B2 | 849 | 680 | -169 | 1.249 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1574 | -347 | 1.220 |
| NCO | isocyanato radical | 2 | Σ | 1267 | 1034 | -233 | 1.225 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 597 | -129 | 1.215 |
| AlN | Aluminum nitride | 1 | Σ | 747 | 542 | -205 | 1.377 |
| GeH2 | germylene | 1 | A1 | 1856 | 939 | -917 | 1.976 |
| GeH2 | germylene | 2 | A1 | 916 | 1778 | 862 | 0.515 |
| H2OH2O | water dimer | 8 | A' | 103 | 183 | 80 | 0.562 |
| H2OH2O | water dimer | 11 | A" | 108 | 174 | 66 | 0.621 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 227 | -58 | 1.257 |
| HNB | hydrogen nitrogen boron | 3 | Π | 433 | 639 | 207 | 0.677 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 599 | 284 | 0.526 |