|
|
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/SDD
Calculated values were scaled by 0.9004.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| NH2CONH2 | Urea | 16 | B2 | 1393 | 3618 | 2225 | 0.385 |
| NH2CONH2 | Urea | 17 | B2 | 1004 | 3478 | 2474 | 0.289 |
| NH2CONH2 | Urea | 18 | B2 | 543 | 1019 | 476 | 0.533 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 173 | 60 | 0.653 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 402 | 143 | 0.644 |
| 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 | 27 | -50 | 2.864 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 623 | -383 | 1.616 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 543 | -129 | 1.238 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 276 | -106 | 1.386 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 234 | -74 | 1.317 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 239 | -94 | 1.394 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 658 | -355 | 1.540 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 522 | -181 | 1.346 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 287 | -209 | 1.729 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 216 | -78 | 1.361 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 222 | -104 | 1.466 |
| C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 730 | -256 | 1.350 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 255 | -141 | 1.551 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 172 | -90 | 1.520 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 294 | -171 | 1.584 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 587 | -193 | 1.329 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 928 | -267 | 1.288 |
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 1283 | -517 | 1.403 |
| CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 589 | -184 | 1.312 |
| CHONH2 | formamide | 12 | A" | 289 | 512 | 224 | 0.563 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 223 | -53 | 1.236 |
| N(CH3)3 | Trimethylamine | 22 | E | 281 | 225 | -56 | 1.250 |
| CH3NO2 | Methane, nitro- | 11 | A" | 1583 | 3049 | 1466 | 0.519 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 309 | 169 | 0.453 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 520 | -112 | 1.215 |
| CH3COOCH3 | methyl acetate | 17 | A' | 303 | 249 | -54 | 1.216 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 90 | -20 | 1.229 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 437 | -117 | 1.269 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 96 | -92 | 1.965 |
| CH3OCHO | methyl formate | 12 | A' | 318 | 262 | -56 | 1.216 |
| C5H12 | Pentane | 23 | A2 | 131 | 99 | -32 | 1.326 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 218 | -68 | 1.311 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 93 | -44 | 1.477 |
| 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 | 1.319 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 223 | -65 | 1.293 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 195 | -62 | 1.316 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 107 | -147 | 2.364 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 148 | -51 | 1.346 |
| C2H4O3 | trioxolane124 | 11 | A | 352 | 288 | -64 | 1.222 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 157 | -36 | 1.228 |
| N2H4 | Hydrazine | 6 | A | 780 | 608 | -172 | 1.284 |
| N2H4 | Hydrazine | 7 | A | 377 | 546 | 170 | 0.689 |
| N2H4 | Hydrazine | 12 | B | 966 | 665 | -301 | 1.452 |
| C2H4S | Thiirane | 5 | A1 | 627 | 510 | -118 | 1.231 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 109 | -131 | 2.211 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3458 | 858 | 0.752 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 263 | -65 | 1.245 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 820 | -164 | 1.200 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 672 | -143 | 1.212 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 595 | -150 | 1.252 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 57 | -105 | 2.851 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 983 | -245 | 1.249 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 144 | 83 | 0.425 |
| HCNO | fulminic acid | 3 | Σ | 1254 | 865 | -389 | 1.449 |
| HCNO | fulminic acid | 5 | Π | 224 | 467 | 243 | 0.479 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.475 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 83 | -19 | 1.235 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 93 | -238 | 3.560 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 255 | -96 | 1.375 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 156 | -108 | 1.688 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 486 | -271 | 1.556 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 343 | -169 | 1.494 |
| C3H8O2S | (Methylsulphonyl)ethane | 23 | ?a | 954 | 788 | -166 | 1.211 |
| C3H8O2S | (Methylsulphonyl)ethane | 24 | ?a | 1060 | 742 | -318 | 1.428 |
| C3H8O2S | (Methylsulphonyl)ethane | 26 | ?a | 769 | 628 | -141 | 1.225 |
| C3H8O2S | (Methylsulphonyl)ethane | 27 | ?a | 674 | 521 | -153 | 1.295 |
| C3H8O2S | (Methylsulphonyl)ethane | 28 | ?a | 519 | 369 | -150 | 1.405 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 293 | -198 | 1.679 |
| C3H8O2S | (Methylsulphonyl)ethane | 30 | ?a | 384 | 276 | -108 | 1.394 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 229 | -95 | 1.415 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 188 | -69 | 1.370 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 182 | -45 | 1.244 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 417 | -92 | 1.220 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 66 | -51 | 1.772 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 221 | -53 | 1.241 |
| CO+ | carbon monoxide cation | 1 | Σ | 2214 | 1796 | -419 | 1.233 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 473 | 203 | 0.571 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 800 | -189 | 1.235 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 595 | -167 | 1.280 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 576 | -116 | 1.201 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 963 | -200 | 1.207 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 689 | -220 | 1.320 |
| MgO | magnesium oxide | 1 | Σ | 785 | 557 | -228 | 1.409 |
| GeO2 | Germanium dioxide | 2 | Σu | 1062 | 803 | -258 | 1.322 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 494 | 238 | 0.519 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 366 | -93 | 1.254 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 224 | -54 | 1.241 |
| GeH3CH3 | methyl germane | 6 | A2 | 157 | 119 | -38 | 1.324 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.671 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 364 | -92 | 1.252 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 114 | -57 | 1.503 |
| Si2H6 | disilane | 4 | A1u | 131 | 107 | -24 | 1.229 |
| OCSe | Carbonyl selenide | 2 | Σ | 644 | 507 | -136 | 1.268 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 597 | -133 | 1.222 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 619 | -139 | 1.224 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 152 | -42 | 1.276 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 247 | -114 | 1.463 |
| 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 | 1517 | -552 | 1.364 |
| C2H+ | Ethynyl cation | 2 | Σ | 1832 | 1525 | -307 | 1.201 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 834 | 285 | 0.659 |
| CH3 | Methyl radical | 2 | A2" | 606 | 469 | -138 | 1.293 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 117 | -57 | 1.485 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 608 | -165 | 1.272 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 437 | -179 | 1.409 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 369 | -156 | 1.422 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 249 | -98 | 1.392 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 859 | -277 | 1.323 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 131 | -133 | 2.022 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 93 | -265 | 3.836 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 805 | -464 | 1.576 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 633 | -215 | 1.340 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 366 | -178 | 1.487 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 268 | -117 | 1.435 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 255 | -133 | 1.521 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 329 | -210 | 1.639 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 813 | -689 | 1.848 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 361 | -192 | 1.531 |
| HO2 | Hydroperoxy radical | 3 | A' | 1098 | 911 | -187 | 1.205 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3275 | -463 | 1.142 |
| CF | Fluoromethylidyne | 1 | Σ | 1308 | 1049 | -259 | 1.247 |
| CCl | carbon monochloride | 1 | Σ | 877 | 616 | -261 | 1.423 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 943 | -232 | 1.246 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 426 | -101 | 1.237 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 156 | -32 | 1.202 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 478 | -112 | 1.235 |
| CH2CHO | Vinyloxy radical | 11 | A" | 557 | 801 | 244 | 0.695 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 956 | -196 | 1.205 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1051 | -311 | 1.296 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 750 | -315 | 1.420 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 286 | -212 | 1.739 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 878 | -513 | 1.584 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 349 | -181 | 1.519 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 262 | -206 | 1.786 |
| LiBr | Lithium Bromide | 1 | Σ | 563 | 467 | -96 | 1.207 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 180 | -53 | 1.298 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 718 | -343 | 1.478 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 76 | -639 | 9.421 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 50 | -499 | 11.013 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 91 | -1224 | 14.496 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 57 | -532 | 10.261 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 22 | -383 | 18.408 |
| SiO2 | silicon dioxide | 2 | Σu | 1416 | 1166 | -251 | 1.215 |
| HCl | Hydrogen chloride | 1 | Σ | 2991 | 2588 | -403 | 1.156 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2257 | -416 | 1.184 |
| NaBr | Sodium Bromide | 1 | Σ | 302 | 245 | -57 | 1.233 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 675 | -141 | 1.210 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 451 | -124 | 1.274 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 418 | -115 | 1.276 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 141 | -33 | 1.235 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 396 | -124 | 1.312 |
| NH3 | Ammonia | 2 | A1 | 950 | 528 | -422 | 1.799 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 787 | -349 | 1.443 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 613 | -218 | 1.356 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 382 | -166 | 1.434 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 311 | -111 | 1.357 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 266 | -112 | 1.421 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1139 | -313 | 1.275 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 804 | -353 | 1.439 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 362 | -196 | 1.543 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 346 | -160 | 1.462 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 206 | -82 | 1.398 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 802 | -449 | 1.560 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 393 | -99 | 1.253 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 260 | -84 | 1.321 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 145 | -49 | 1.343 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 214 | -70 | 1.329 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 402 | -102 | 1.255 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 197 | -55 | 1.278 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 147 | -51 | 1.349 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 180 | -191 | 2.067 |
| KBr | Potassium Bromide | 1 | Σ | 213 | 170 | -43 | 1.249 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 465 | -94 | 1.203 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 951 | -200 | 1.210 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 395 | -92 | 1.234 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 408 | -124 | 1.304 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 147 | -81 | 1.552 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 288 | -65 | 1.226 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 211 | -57 | 1.271 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 319 | -70 | 1.219 |
| AlF3 | Aluminum trifluoride | 4 | E' | 263 | 217 | -46 | 1.213 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 659 | 207 | 0.686 |
| MgCl2 | Magnesium dichloride | 3 | Πu | 110 | 86 | -24 | 1.285 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1117 | -369 | 1.330 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 813 | -430 | 1.529 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 791 | -359 | 1.454 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 745 | -151 | 1.202 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 624 | -199 | 1.319 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 375 | -187 | 1.499 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 360 | -191 | 1.533 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 348 | -170 | 1.491 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 297 | -112 | 1.375 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 270 | -120 | 1.442 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 218 | -48 | 1.218 |
| FNO3 | Fluorine nitrate | 1 | A' | 1759 | 1464 | -295 | 1.201 |
| FNO3 | Fluorine nitrate | 9 | A" | 152 | 97 | -55 | 1.559 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 202 | -79 | 1.393 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 342 | -73 | 1.214 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 196 | -41 | 1.209 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 256 | -72 | 1.279 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 249 | -79 | 1.315 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 341 | -101 | 1.296 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 660 | -545 | 1.827 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 408 | -169 | 1.415 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 271 | -137 | 1.506 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 142 | -76 | 1.534 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 178 | -104 | 1.585 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 455 | -131 | 1.288 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 247 | -141 | 1.573 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 745 | -689 | 1.925 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 231 | -131 | 1.569 |
| N2O | Nitrous oxide | 2 | Σ | 1285 | 868 | -417 | 1.481 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 432 | -114 | 1.265 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 385 | -81 | 1.211 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 144 | -58 | 1.403 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 57 | -38 | 1.669 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 182 | -62 | 1.342 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 406 | -93 | 1.229 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 211 | -43 | 1.206 |
| SiHCl3 | Trichlorosilane | 6 | E | 176 | 146 | -30 | 1.203 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 965 | -357 | 1.370 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 359 | -122 | 1.339 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 197 | -69 | 1.351 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 461 | -129 | 1.280 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 250 | -83 | 1.335 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 142 | -45 | 1.321 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 340 | -84 | 1.247 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 122 | -28 | 1.233 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 293 | -102 | 1.348 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 238 | -132 | 1.554 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 386 | -79 | 1.206 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 225 | -74 | 1.327 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 459 | -133 | 1.291 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 199 | -74 | 1.369 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 68 | -32 | 1.477 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 192 | -69 | 1.362 |
| O3 | Ozone | 3 | B2 | 1042 | 804 | -238 | 1.295 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 552 | -394 | 1.714 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 251 | -197 | 1.786 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 738 | -373 | 1.505 |
| GeCl2 | Germanium dichloride | 1 | A1 | 409 | 339 | -70 | 1.208 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 130 | -30 | 1.235 |
| NO | Nitric oxide | 1 | Σ | 1904 | 1045 | -859 | 1.822 |
| BHCl2 | Borane, dichloro- | 2 | A1 | 740 | 612 | -128 | 1.208 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 388 | 123 | 0.682 |
| N2O4 | Dinitrogen tetroxide | 4 | Au | 82 | 57 | -25 | 1.436 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 386 | 145 | 0.625 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 299 | 94 | 0.685 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 111 | 48 | 0.568 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 421 | -104 | 1.246 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 155 | -53 | 1.346 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 439 | -96 | 1.219 |
| SiF | silicon monofluoride | 1 | Σ | 857 | 700 | -157 | 1.224 |
| MgS | magnesium sulfide | 1 | Σ | 529 | 429 | -100 | 1.232 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 413 | -806 | 2.952 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 161 | 49 | 0.693 |
| FO | Oxygen monofluoride | 1 | Σ | 1053 | 2 | -1051 | 604.297 |
| C3 | carbon trimer | 3 | Πu | 63 | 302 | 238 | 0.210 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 477 | 289 | 0.394 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 839 | -237 | 1.283 |
| PO2 | Phosphorus dioxide | 2 | A1 | 397 | 316 | -81 | 1.255 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 922 | -405 | 1.440 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 575 | 222 | 0.614 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 481 | 158 | 0.671 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 479 | -121 | 1.253 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 275 | -86 | 1.314 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 359 | -108 | 1.300 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 186 | -79 | 1.424 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 22 | -806 | 37.211 |
| AlS | Aluminum sulfide | 1 | Σ | 617 | 376 | -241 | 1.641 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 246 | -493 | 3.004 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 846 | -394 | 1.465 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -299 | -894 | -1.985 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 454 | -127 | 1.280 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 195 | -86 | 1.443 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 459 | -221 | 1.483 |
| H2S2 | HSSH | 3 | A | 515 | 417 | -98 | 1.234 |
| H2S2 | HSSH | 4 | A | 417 | 300 | -117 | 1.389 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 432 | -119 | 1.276 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1063 | -354 | 1.333 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 709 | -164 | 1.232 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 379 | -93 | 1.244 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 355 | -127 | 1.357 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 257 | -79 | 1.309 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1570 | -371 | 1.237 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 404 | -344 | 1.850 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 411 | -111 | 1.270 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 159 | -41 | 1.258 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 404 | -105 | 1.261 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 376 | -106 | 1.281 |
| BF | Boron monofluoride | 1 | Σ | 1402 | 1094 | -308 | 1.282 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1620 | -555 | 1.343 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 291 | -64 | 1.220 |
| BeCl | beryllium chloride | 1 | Σ | 847 | 686 | -161 | 1.235 |
| AlF2Cl | Aluminum chloride difluoride | 3 | A1 | 250 | 207 | -43 | 1.209 |
| AlF2Cl | Aluminum chloride difluoride | 6 | B2 | 200 | 165 | -35 | 1.215 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 395 | -140 | 1.355 |
| NF | nitrogen fluoride | 1 | Σ | 1141 | 926 | -215 | 1.232 |
| H3O+ | hydronium | 2 | A1 | 954 | 632 | -322 | 1.510 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 653 | -581 | 1.890 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 655 | -325 | 1.496 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1431 | -306 | 1.214 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 86 | -38 | 1.443 |
| SCl | sulfur monochloride | 1 | Σ | 575 | 61 | -514 | 9.448 |
| BrO | Bromine monoxide | 1 | Σ | 726 | -1 | -727 | -952.745 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 628 | -134 | 1.213 |
| PF | phosphorus monofluoride | 1 | Σ | 847 | 702 | -145 | 1.206 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 845 | -209 | 1.247 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 374 | -203 | 1.541 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 377 | -93 | 1.248 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 481 | -101 | 1.211 |
| BCl | boron monochloride | 1 | Σ | 840 | 607 | -233 | 1.384 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 924 | -243 | 1.263 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 482 | -197 | 1.409 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 292 | -88 | 1.303 |
| OBrO | OBrO | 1 | A1 | 799 | 576 | -224 | 1.388 |
| OBrO | OBrO | 2 | A1 | 312 | 221 | -91 | 1.412 |
| OBrO | OBrO | 3 | B2 | 849 | 686 | -162 | 1.236 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1574 | -347 | 1.221 |
| NCO | isocyanato radical | 2 | Σ | 1267 | 1035 | -232 | 1.224 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 583 | -143 | 1.245 |
| AlN | Aluminum nitride | 1 | Σ | 747 | 571 | -176 | 1.309 |
| GeH2 | germylene | 1 | A1 | 1856 | 926 | -930 | 2.004 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 4 | -48 | 14.471 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 208 | -78 | 1.375 |
| HNB | hydrogen nitrogen boron | 3 | Π | 433 | 644 | 211 | 0.672 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 606 | 291 | 0.519 |