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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
HF/CEP-31G
Calculated values were scaled by 0.9014.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| NH2CONH2 | Urea | 17 | B2 | 1004 | 3486 | 2482 | 0.288 |
| NH2CONH2 | Urea | 18 | B2 | 543 | 1013 | 470 | 0.536 |
| NH2CONH2 | Urea | 16 | B2 | 1393 | 3629 | 2236 | 0.384 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 171 | 58 | 0.662 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 543 | -114 | 1.211 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 290 | 90 | 0.691 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 227 | -81 | 1.357 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 229 | -104 | 1.457 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 637 | -369 | 1.578 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 265 | -117 | 1.444 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 557 | -115 | 1.207 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 205 | -121 | 1.588 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 145 | -117 | 1.811 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 235 | -161 | 1.686 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 264 | -201 | 1.759 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 504 | -199 | 1.395 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 205 | -89 | 1.432 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1039 | -230 | 1.221 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 653 | -360 | 1.552 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 252 | -244 | 1.966 |
| C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 670 | -316 | 1.471 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 921 | -274 | 1.297 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 589 | -191 | 1.324 |
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 1237 | -563 | 1.455 |
| CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 572 | -201 | 1.351 |
| CHONH2 | formamide | 12 | A" | 289 | 498 | 209 | 0.580 |
| CH3SCH3 | Dimethyl sulfide | 15 | B1 | 182 | 151 | -31 | 1.206 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 219 | -57 | 1.258 |
| N(CH3)3 | Trimethylamine | 22 | E | 281 | 230 | -51 | 1.223 |
| CH3NO2 | Methane, nitro- | 11 | A" | 1583 | 3065 | 1482 | 0.516 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 313 | 173 | 0.448 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 516 | -116 | 1.226 |
| CH3COOCH3 | methyl acetate | 17 | A' | 303 | 249 | -54 | 1.216 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 90 | -20 | 1.219 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 98 | -90 | 1.926 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 431 | -123 | 1.286 |
| CH3OCHO | methyl formate | 12 | A' | 318 | 264 | -54 | 1.205 |
| C5H12 | Pentane | 23 | A2 | 131 | 98 | -33 | 1.331 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 218 | -68 | 1.312 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 86 | -51 | 1.584 |
| C3H6O3 | 1,3,5-Trioxane | 7 | A1 | 476 | 367 | -109 | 1.296 |
| C3H6O3 | 1,3,5-Trioxane | 20 | E | 307 | 231 | -76 | 1.331 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 154 | -39 | 1.254 |
| C4H9N | Pyrrolidine | 19 | A' | 299 | 237 | -62 | 1.262 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 25 | -40 | 2.581 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 225 | -63 | 1.281 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 201 | -56 | 1.280 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 157 | -97 | 1.619 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 148 | -51 | 1.343 |
| C2H4O3 | trioxolane124 | 11 | A | 352 | 290 | -62 | 1.214 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 151 | -42 | 1.281 |
| N2H4 | Hydrazine | 12 | B | 966 | 676 | -290 | 1.428 |
| N2H4 | Hydrazine | 6 | A | 780 | 628 | -152 | 1.241 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 103 | -137 | 2.331 |
| C6H4 | Benzyne | 24 | B2 | 472 | 340 | -132 | 1.388 |
| OCS | Carbonyl sulfide | 2 | Σ | 859 | 696 | -163 | 1.233 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 805 | -179 | 1.223 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 587 | -158 | 1.269 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.272 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 667 | -148 | 1.223 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 52 | -110 | 3.127 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 996 | -232 | 1.233 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 158 | 97 | 0.386 |
| HCNO | fulminic acid | 3 | Σ | 1254 | 817 | -437 | 1.535 |
| HCNO | fulminic acid | 5 | Π | 224 | 461 | 237 | 0.487 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 90 | -241 | 3.673 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 82 | -20 | 1.247 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.478 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 136 | -128 | 1.945 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 257 | -94 | 1.368 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 344 | -168 | 1.486 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 485 | -272 | 1.560 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 216 | -108 | 1.501 |
| C3H8O2S | (Methylsulphonyl)ethane | 27 | ?a | 674 | 510 | -164 | 1.321 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 266 | -225 | 1.844 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 184 | -73 | 1.396 |
| C3H8O2S | (Methylsulphonyl)ethane | 24 | ?a | 1060 | 693 | -367 | 1.529 |
| C3H8O2S | (Methylsulphonyl)ethane | 26 | ?a | 769 | 619 | -150 | 1.242 |
| C3H8O2S | (Methylsulphonyl)ethane | 23 | ?a | 954 | 778 | -176 | 1.227 |
| C3H8O2S | (Methylsulphonyl)ethane | 28 | ?a | 519 | 349 | -170 | 1.488 |
| C3H8O2S | (Methylsulphonyl)ethane | 30 | ?a | 384 | 248 | -136 | 1.546 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 178 | -49 | 1.275 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 67 | -50 | 1.754 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 221 | -53 | 1.242 |
| CO+ | carbon monoxide cation | 1 | Σ | 2214 | 1764 | -450 | 1.255 |
| C6H10 | 2-Hexyne | 25 | A' | 115 | 93 | -22 | 1.234 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 792 | -197 | 1.249 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 625 | -137 | 1.219 |
| CH3SiH3 | methyl silane | 6 | A2 | 187 | 143 | -44 | 1.304 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 573 | -119 | 1.208 |
| C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 150 | -113 | 1.751 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 956 | -207 | 1.217 |
| C4H6O | Cyclobutanone | 20 | B1 | 63 | 43 | -20 | 1.455 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 678 | -231 | 1.341 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 450 | -282 | 1.627 |
| MgO | magnesium oxide | 1 | Σ | 785 | 542 | -244 | 1.450 |
| GeO2 | Germanium dioxide | 2 | Σu | 1062 | 841 | -220 | 1.262 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 495 | 239 | 0.518 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 375 | -84 | 1.224 |
| SiF2 | Silicon difluoride | 1 | A1 | 855 | 696 | -159 | 1.229 |
| SiF2 | Silicon difluoride | 3 | B2 | 870 | 704 | -166 | 1.236 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 209 | -70 | 1.334 |
| GeH3CH3 | methyl germane | 6 | A2 | 157 | 121 | -36 | 1.293 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 121 | -50 | 1.409 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 357 | -99 | 1.278 |
| Si2H6 | disilane | 4 | A1u | 131 | 98 | -33 | 1.340 |
| OCSe | Carbonyl selenide | 2 | Σ | 644 | 490 | -153 | 1.312 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 151 | -43 | 1.288 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 194 | 65 | 0.665 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 247 | -114 | 1.460 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 398 | -130 | 1.326 |
| CN | Cyano radical | 1 | Σ | 2069 | 1479 | -589 | 1.398 |
| C6H5O | phenoxy radical | 4 | A1 | 1550 | 3063 | 1513 | 0.506 |
| C6H5O | phenoxy radical | 11 | A1 | 515 | 765 | 250 | 0.673 |
| C6H5O | phenoxy radical | 23 | B2 | 1515 | 3048 | 1533 | 0.497 |
| C6H5O | phenoxy radical | 5 | A1 | 1481 | 3034 | 1553 | 0.488 |
| C2H | Ethynyl radical | 2 | Σ | 1841 | 1516 | -325 | 1.214 |
| C2H | Ethynyl radical | 3 | Π | 372 | 301 | -70 | 1.234 |
| C2H+ | Ethynyl cation | 2 | Σ | 1832 | 1510 | -322 | 1.214 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 829 | 279 | 0.663 |
| CH3 | Methyl radical | 2 | A2" | 606 | 436 | -171 | 1.392 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 130 | -44 | 1.339 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 243 | -104 | 1.427 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 583 | -190 | 1.326 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 415 | -201 | 1.484 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 351 | -174 | 1.495 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 99 | -259 | 3.633 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 858 | -278 | 1.324 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 143 | -121 | 1.848 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 734 | -535 | 1.729 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 318 | -226 | 1.712 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 725 | -160 | 1.221 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 298 | -255 | 1.853 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 226 | -159 | 1.703 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 524 | -324 | 1.619 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 221 | -167 | 1.752 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 274 | -265 | 1.968 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 599 | -903 | 2.509 |
| H2CCCCH2 | Butatriene | 16 | B3g | 330 | 197 | -133 | 1.678 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 359 | -131 | 1.366 |
| CF | Fluoromethylidyne | 1 | Σ | 1308 | 1056 | -252 | 1.238 |
| CCl | carbon monochloride | 1 | Σ | 877 | 683 | -194 | 1.284 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 154 | -34 | 1.217 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 429 | -98 | 1.227 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 480 | -110 | 1.228 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 960 | -402 | 1.419 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 900 | -251 | 1.279 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 401 | -116 | 1.290 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 673 | -392 | 1.583 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 242 | -256 | 2.060 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 724 | -667 | 1.920 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 279 | -251 | 1.903 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 286 | -183 | 1.641 |
| AlCl3 | Aluminum trichloride | 4 | E' | 150 | 121 | -29 | 1.241 |
| KCl | Potassium Chloride | 1 | Σ | 281 | 218 | -63 | 1.289 |
| LiCl- | lithium chloride anion | 1 | Σ | 480 | 381 | -99 | 1.261 |
| LiCl | lithium chloride | 1 | Σ | 643 | 511 | -132 | 1.258 |
| LiBr | Lithium Bromide | 1 | Σ | 563 | 455 | -108 | 1.238 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 169 | -64 | 1.381 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 56 | -493 | 9.835 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 42 | -547 | 14.148 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 24 | -381 | 16.627 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 752 | -309 | 1.412 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 95 | -1220 | 13.770 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 65 | -650 | 11.085 |
| SiO2 | silicon dioxide | 2 | Σu | 1416 | 1161 | -256 | 1.220 |
| NaCl | Sodium Chloride | 1 | Σ | 365 | 293 | -72 | 1.245 |
| NaBr | Sodium Bromide | 1 | Σ | 302 | 232 | -71 | 1.304 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 625 | -191 | 1.305 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 113 | -61 | 1.533 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 436 | -139 | 1.320 |
| PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 852 | -172 | 1.202 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 383 | -137 | 1.359 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 401 | -132 | 1.329 |
| NH3 | Ammonia | 2 | A1 | 950 | 561 | -389 | 1.693 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 220 | -158 | 1.720 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 734 | -423 | 1.576 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 301 | -257 | 1.855 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 718 | -418 | 1.582 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 339 | -209 | 1.617 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 632 | -250 | 1.395 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 516 | -316 | 1.612 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 225 | -62 | 1.276 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 293 | -213 | 1.729 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 293 | -128 | 1.437 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1159 | -293 | 1.253 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 407 | -85 | 1.208 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 159 | -35 | 1.221 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 263 | -81 | 1.307 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 658 | -593 | 1.900 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 215 | -69 | 1.322 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 208 | -44 | 1.209 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 154 | -44 | 1.286 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 40 | -331 | 9.330 |
| KBr | Potassium Bromide | 1 | Σ | 213 | 161 | -52 | 1.324 |
| HN3 | hydrogen azide | 5 | A' | 534 | 429 | -105 | 1.245 |
| HN3 | hydrogen azide | 6 | A" | 607 | 466 | -141 | 1.302 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 900 | -251 | 1.279 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 278 | -66 | 1.237 |
| PF3 | Phosphorus trifluoride | 1 | A1 | 892 | 733 | -159 | 1.218 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 377 | -110 | 1.291 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 727 | -165 | 1.227 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 393 | -139 | 1.354 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 286 | -67 | 1.233 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 136 | -92 | 1.677 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 637 | -163 | 1.256 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 308 | -81 | 1.265 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 203 | -65 | 1.320 |
| AlF3 | Aluminum trifluoride | 4 | E' | 263 | 214 | -49 | 1.231 |
| AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 102 | -21 | 1.210 |
| MgCl2 | Magnesium dichloride | 1 | Σg | 320 | 262 | -58 | 1.220 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 516 | -307 | 1.595 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 308 | -243 | 1.791 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1142 | -344 | 1.301 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 725 | -518 | 1.716 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 612 | -284 | 1.464 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 270 | -139 | 1.516 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 714 | -436 | 1.610 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 293 | -225 | 1.765 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 225 | -165 | 1.731 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 328 | -234 | 1.711 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 207 | -59 | 1.286 |
| KF | Potassium Fluoride | 1 | Σ | 428 | 337 | -91 | 1.270 |
| FNO3 | Fluorine nitrate | 9 | A" | 152 | 97 | -55 | 1.571 |
| FNO3 | Fluorine nitrate | 1 | A' | 1759 | 1449 | -310 | 1.214 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 199 | -82 | 1.411 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 333 | -82 | 1.245 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 257 | -55 | 1.216 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 194 | -43 | 1.220 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 251 | -77 | 1.309 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 347 | -95 | 1.275 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 263 | -65 | 1.245 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 527 | -678 | 2.287 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 240 | -168 | 1.701 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 475 | -111 | 1.235 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 225 | -137 | 1.606 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 408 | -169 | 1.414 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 154 | -64 | 1.418 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 177 | -105 | 1.595 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 235 | -153 | 1.648 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 580 | -854 | 2.472 |
| N2O | Nitrous oxide | 2 | Σ | 1285 | 810 | -475 | 1.586 |
| N2O | Nitrous oxide | 3 | Π | 589 | 407 | -182 | 1.446 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 66 | -29 | 1.446 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 193 | -51 | 1.262 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 154 | -48 | 1.309 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 204 | -50 | 1.248 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 403 | -96 | 1.237 |
| SiHCl3 | Trichlorosilane | 5 | E | 600 | 499 | -101 | 1.201 |
| SiHCl3 | Trichlorosilane | 6 | E | 176 | 144 | -32 | 1.223 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 381 | -100 | 1.262 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 200 | -66 | 1.333 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 488 | -102 | 1.210 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 857 | -465 | 1.542 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 240 | -93 | 1.390 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 144 | -43 | 1.297 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 177 | -44 | 1.248 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 335 | -89 | 1.264 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 119 | -31 | 1.256 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 476 | -116 | 1.243 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 207 | -66 | 1.318 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 199 | -62 | 1.309 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 244 | -126 | 1.519 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 233 | -66 | 1.281 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 308 | -87 | 1.281 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 377 | -88 | 1.233 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 68 | -32 | 1.470 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 256 | -192 | 1.750 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 796 | -314 | 1.395 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 619 | -327 | 1.529 |
| GeCl2 | Germanium dichloride | 1 | A1 | 409 | 330 | -79 | 1.239 |
| NO | Nitric oxide | 1 | Σ | 1904 | 1055 | -850 | 1.806 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1325 | -293 | 1.221 |
| N2O4 | Dinitrogen tetroxide | 4 | Au | 82 | 45 | -37 | 1.816 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 400 | 135 | 0.663 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 313 | 108 | 0.655 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 104 | 41 | 0.608 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 414 | 173 | 0.582 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 167 | -41 | 1.246 |
| SiF | silicon monofluoride | 1 | Σ | 857 | 658 | -200 | 1.304 |
| MgS | magnesium sulfide | 1 | Σ | 529 | 417 | -112 | 1.268 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 407 | -812 | 2.995 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 195 | 83 | 0.572 |
| FO | Oxygen monofluoride | 1 | Σ | 1053 | 2 | -1051 | 673.507 |
| C3 | carbon trimer | 3 | Πu | 63 | 335 | 271 | 0.189 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 403 | 215 | 0.466 |
| LiO | lithium oxide | 1 | Σ | 815 | 678 | -137 | 1.202 |
| PO2 | Phosphorus dioxide | 2 | A1 | 397 | 300 | -97 | 1.325 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 803 | -524 | 1.652 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 781 | -295 | 1.378 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 508 | 155 | 0.695 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 287 | -74 | 1.258 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 381 | -86 | 1.224 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 176 | -88 | 1.499 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 13 | -815 | 64.647 |
| AlS | Aluminum sulfide | 1 | Σ | 617 | 377 | -240 | 1.635 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 339 | -400 | 2.177 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 820 | -420 | 1.512 |
| N3 | azide radical | 3 | Πu | 457 | 374 | -83 | 1.221 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -240 | -834 | -2.480 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 204 | -77 | 1.378 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 525 | -155 | 1.295 |
| ClNO2 | Nitryl chloride | 5 | B2 | 1684 | 1385 | -299 | 1.216 |
| H2S2 | HSSH | 4 | A | 417 | 315 | -103 | 1.327 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 436 | -115 | 1.263 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 237 | -99 | 1.415 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 998 | -419 | 1.420 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 356 | -116 | 1.324 |
| F3PO | Phosphoryl fluoride | 4 | E | 991 | 800 | -191 | 1.239 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 334 | -148 | 1.445 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 651 | -222 | 1.341 |
| AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 356 | -94 | 1.265 |
| AlFCl2 | Aluminum dichloride fluoride | 3 | A1 | 150 | 125 | -25 | 1.202 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1513 | -429 | 1.283 |
| SiH3F | monofluorosilane | 3 | A1 | 872 | 704 | -168 | 1.238 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 430 | -318 | 1.741 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 164 | -36 | 1.222 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 411 | -98 | 1.239 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 416 | -106 | 1.255 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 356 | -126 | 1.355 |
| AlF | Aluminum monofluoride | 1 | Σ | 802 | 638 | -164 | 1.257 |
| BeF | Beryllium monofluoride | 1 | Σ | 1247 | 1008 | -240 | 1.238 |
| BF | Boron monofluoride | 1 | Σ | 1402 | 1124 | -278 | 1.247 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1592 | -583 | 1.366 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 282 | -73 | 1.260 |
| BeCl | beryllium chloride | 1 | Σ | 847 | 704 | -142 | 1.202 |
| AlF2Cl | Aluminum chloride difluoride | 6 | B2 | 200 | 154 | -46 | 1.298 |
| AlF2Cl | Aluminum chloride difluoride | 3 | A1 | 250 | 199 | -51 | 1.254 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 398 | -137 | 1.345 |
| H3O+ | hydronium | 2 | A1 | 954 | 652 | -302 | 1.464 |
| HNO | Nitrosyl hydride | 1 | A' | 2684 | 3116 | 433 | 0.861 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 590 | -643 | 2.090 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 615 | -365 | 1.593 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1421 | -315 | 1.222 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 85 | -38 | 1.450 |
| MgCl | magnesium monochloride | 1 | Σ | 462 | 364 | -98 | 1.268 |
| SCl | sulfur monochloride | 1 | Σ | 575 | 292 | -282 | 1.966 |
| AsF | Arsenic monofluoride | 1 | Σ | 686 | 570 | -116 | 1.203 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 278 | -89 | 1.321 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 1 | -725 | 707.000 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 624 | -138 | 1.220 |
| PF | phosphorus monofluoride | 1 | Σ | 847 | 668 | -179 | 1.268 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 783 | -270 | 1.345 |
| SF | Monosulfur monofluoride | 1 | Σ | 838 | 682 | -156 | 1.228 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 399 | -178 | 1.447 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 482 | -100 | 1.207 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 378 | -92 | 1.243 |
| BCl | boron monochloride | 1 | Σ | 840 | 662 | -178 | 1.269 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 852 | -315 | 1.370 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 292 | -88 | 1.302 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 553 | -126 | 1.227 |
| OBrO | OBrO | 2 | A1 | 312 | 221 | -91 | 1.412 |
| OBrO | OBrO | 3 | B2 | 849 | 683 | -166 | 1.243 |
| OBrO | OBrO | 1 | A1 | 799 | 574 | -225 | 1.392 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1536 | -385 | 1.251 |
| NCO | isocyanato radical | 2 | Σ | 1267 | 1014 | -252 | 1.249 |
| AlN | Aluminum nitride | 1 | Σ | 747 | 507 | -239 | 1.472 |
| GeH2 | germylene | 2 | A1 | 916 | 1724 | 808 | 0.531 |
| GeH2 | germylene | 1 | A1 | 1856 | 938 | -918 | 1.980 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 234 | -52 | 1.224 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 416 | -246 | 1.591 |
| HNB | hydrogen nitrogen boron | 3 | Π | 433 | 622 | 190 | 0.695 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 587 | 272 | 0.536 |