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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/SDD
Calculated values were scaled by 0.9613.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| NH2CONH2 | Urea | 16 | B2 | 1393 | 3634 | 2241 | 0.383 |
| NH2CONH2 | Urea | 17 | B2 | 1004 | 3486 | 2482 | 0.288 |
| NH2CONH2 | Urea | 18 | B2 | 543 | 967 | 424 | 0.562 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.642 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 416 | 157 | 0.623 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 533 | -124 | 1.234 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 71 | -22 | 1.319 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 316 | 116 | 0.632 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 713 | -293 | 1.411 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 542 | -130 | 1.239 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 288 | -94 | 1.327 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 230 | -78 | 1.339 |
| CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 574 | -121 | 1.212 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 246 | -87 | 1.352 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 744 | -269 | 1.362 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 523 | -180 | 1.345 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 319 | -177 | 1.553 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 203 | -91 | 1.445 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 218 | -108 | 1.498 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1033 | -236 | 1.228 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 260 | -136 | 1.524 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 169 | -93 | 1.554 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 597 | -174 | 1.291 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 308 | -157 | 1.510 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 554 | -226 | 1.409 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 922 | -273 | 1.296 |
| CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 602 | -171 | 1.285 |
| CHONH2 | formamide | 12 | A" | 289 | 512 | 224 | 0.563 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 562 | -214 | 1.381 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 317 | -260 | 1.822 |
| C2H4O | Ethylene oxide | 15 | B2 | 892 | 722 | -170 | 1.235 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 213 | -63 | 1.293 |
| N(CH3)3 | Trimethylamine | 7 | A1 | 367 | 304 | -62 | 1.205 |
| N(CH3)3 | Trimethylamine | 22 | E | 281 | 231 | -50 | 1.216 |
| CH3NO2 | Methane, nitro- | 11 | A" | 1583 | 3080 | 1497 | 0.514 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 296 | 156 | 0.473 |
| CF4 | Carbon tetrafluoride | 2 | E | 435 | 359 | -76 | 1.212 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 50 | -18 | 1.349 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 517 | -115 | 1.222 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 32 | A" | 227 | 188 | -39 | 1.211 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 98 | -38 | 1.387 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 31 | -79 | 3.540 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 431 | -123 | 1.287 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 314 | -63 | 1.202 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 103 | -85 | 1.830 |
| CH3OCHO | methyl formate | 12 | A' | 318 | 262 | -56 | 1.214 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 85 | -45 | 1.536 |
| C5H12 | Pentane | 23 | A2 | 131 | 99 | -32 | 1.328 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 236 | -50 | 1.213 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 78 | -59 | 1.745 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 144 | -49 | 1.337 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 107 | -28 | 1.260 |
| C4H9N | Pyrrolidine | 19 | A' | 299 | 246 | -53 | 1.213 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 28 | -37 | 2.297 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 219 | -69 | 1.317 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 209 | -48 | 1.233 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 88 | -22 | 1.256 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 112 | -142 | 2.265 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 143 | -56 | 1.388 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 139 | -54 | 1.392 |
| N2H4 | Hydrazine | 6 | A | 780 | 604 | -176 | 1.291 |
| N2H4 | Hydrazine | 12 | B | 966 | 562 | -404 | 1.718 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 507 | -107 | 1.210 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 89 | -151 | 2.691 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3458 | 858 | 0.752 |
| C2H3NO3 | Oxamic acid | 12 | A' | 687 | 564 | -123 | 1.217 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.283 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 778 | -206 | 1.266 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 644 | -171 | 1.265 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 616 | -129 | 1.210 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 70 | -92 | 2.302 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 838 | -180 | 1.214 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 953 | -275 | 1.289 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 131 | 70 | 0.467 |
| HCNO | fulminic acid | 5 | Π | 224 | 332 | 108 | 0.675 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.480 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 83 | -19 | 1.230 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 598 | -123 | 1.206 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 96 | -235 | 3.442 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 256 | -95 | 1.372 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 175 | -89 | 1.509 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 473 | -284 | 1.601 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 323 | -189 | 1.584 |
| C3H8O2S | (Methylsulphonyl)ethane | 24 | ?a | 1060 | 773 | -287 | 1.372 |
| C3H8O2S | (Methylsulphonyl)ethane | 26 | ?a | 769 | 590 | -179 | 1.303 |
| C3H8O2S | (Methylsulphonyl)ethane | 27 | ?a | 674 | 497 | -177 | 1.357 |
| C3H8O2S | (Methylsulphonyl)ethane | 28 | ?a | 519 | 375 | -144 | 1.384 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 310 | -181 | 1.582 |
| C3H8O2S | (Methylsulphonyl)ethane | 30 | ?a | 384 | 285 | -99 | 1.349 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 220 | -104 | 1.471 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 174 | -83 | 1.477 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 179 | -48 | 1.269 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 149 | -37 | 1.247 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 401 | -108 | 1.270 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 193 | -47 | 1.244 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 72 | -45 | 1.624 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 218 | -56 | 1.256 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2958 | 1449 | 0.510 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2939 | 1459 | 0.504 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2931 | 1570 | 0.464 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1185 | 527 | 0.555 |
| C6H10 | 2-Hexyne | 25 | A' | 115 | 95 | -20 | 1.206 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 790 | -199 | 1.251 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 550 | -212 | 1.386 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 929 | -234 | 1.252 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 651 | -258 | 1.397 |
| C4H6O | Cyclobutanone | 20 | B1 | 63 | 27 | -36 | 2.304 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 155 | -40 | 1.258 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 452 | 195 | 0.568 |
| SiF2 | Silicon difluoride | 2 | A1 | 345 | 285 | -60 | 1.210 |
| SiF2 | Silicon difluoride | 3 | B2 | 870 | 724 | -146 | 1.202 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 206 | -72 | 1.351 |
| GeH3CH3 | methyl germane | 6 | A2 | 157 | 123 | -34 | 1.277 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.681 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 352 | -104 | 1.294 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 138 | -33 | 1.241 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 265 | -70 | 1.264 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 595 | -163 | 1.274 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 157 | -37 | 1.234 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 251 | -110 | 1.438 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 193 | 64 | 0.668 |
| CF2 | Difluoromethylene | 2 | A1 | 667 | 548 | -119 | 1.218 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 122 | -52 | 1.428 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 535 | -238 | 1.445 |
| SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 503 | -138 | 1.275 |
| SF6 | Sulfur Hexafluoride | 3 | T1u | 948 | 736 | -211 | 1.287 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 378 | -238 | 1.629 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 322 | -203 | 1.633 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 212 | -135 | 1.634 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 866 | -270 | 1.312 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 155 | -109 | 1.708 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 107 | -251 | 3.361 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 875 | -394 | 1.451 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 590 | -258 | 1.437 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 340 | -204 | 1.602 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 222 | -163 | 1.734 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 225 | -163 | 1.723 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 623 | -262 | 1.420 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 310 | -229 | 1.738 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 995 | -507 | 1.509 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 329 | -224 | 1.679 |
| CCl3 | Trichloromethyl radical | 3 | E | 898 | 745 | -153 | 1.205 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3207 | -531 | 1.166 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 463 | -110 | 1.238 |
| CF | Fluoromethylidyne | 1 | Σ | 1308 | 1057 | -251 | 1.238 |
| CCl | carbon monochloride | 1 | Σ | 877 | 675 | -201 | 1.298 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 922 | -253 | 1.274 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 426 | -101 | 1.238 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 153 | -35 | 1.229 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 481 | -109 | 1.226 |
| CH2CHO | Vinyloxy radical | 11 | A" | 557 | 811 | 254 | 0.687 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 299 | -61 | 1.206 |
| SeO2 | Selenium dioxide | 1 | A1 | 922 | 764 | -158 | 1.207 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 287 | -86 | 1.300 |
| SeO2 | Selenium dioxide | 3 | B2 | 966 | 789 | -176 | 1.224 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 868 | -284 | 1.327 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 386 | -131 | 1.340 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 954 | -407 | 1.427 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 740 | -325 | 1.440 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 279 | -219 | 1.783 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 944 | -447 | 1.474 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 343 | -187 | 1.544 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 364 | -105 | 1.289 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 443 | -113 | 1.255 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 173 | -60 | 1.348 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 585 | -476 | 1.813 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 458 | -257 | 1.562 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 260 | -289 | 2.108 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 659 | -656 | 1.997 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 278 | -311 | 2.122 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 180 | -225 | 2.249 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 196 | -77 | 1.392 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 747 | -914 | 2.224 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -289 | -700 | -1.422 |
| HCl | Hydrogen chloride | 1 | Σ | 2991 | 2572 | -419 | 1.163 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2242 | -432 | 1.193 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 623 | -193 | 1.309 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 422 | -153 | 1.361 |
| PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 840 | -184 | 1.219 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 386 | -147 | 1.381 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 129 | -45 | 1.351 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 368 | -152 | 1.413 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3681 | -458 | 1.124 |
| NH3 | Ammonia | 2 | A1 | 950 | 396 | -554 | 2.397 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 835 | -301 | 1.361 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 559 | -272 | 1.486 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 347 | -201 | 1.578 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 304 | -118 | 1.389 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 240 | -138 | 1.576 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 177 | -47 | 1.263 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1128 | -324 | 1.288 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 924 | -233 | 1.252 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 612 | -270 | 1.441 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 335 | -223 | 1.664 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 317 | -189 | 1.599 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 193 | -94 | 1.488 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 953 | -298 | 1.313 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 364 | -128 | 1.351 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 237 | -107 | 1.450 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 108 | -86 | 1.792 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 366 | -89 | 1.242 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 203 | -81 | 1.396 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 397 | -107 | 1.269 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 179 | -73 | 1.407 |
| PCl3 | Phosphorus trichloride | 3 | E | 482 | 395 | -87 | 1.221 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 130 | -68 | 1.519 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 176 | -195 | 2.103 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 453 | -107 | 1.236 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 533 | -114 | 1.214 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 398 | -94 | 1.235 |
| PF3 | Phosphorus trifluoride | 1 | A1 | 892 | 735 | -157 | 1.213 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 354 | -133 | 1.376 |
| PF3 | Phosphorus trifluoride | 3 | E | 860 | 716 | -144 | 1.201 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 257 | -87 | 1.337 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 668 | -223 | 1.334 |
| SF4 | Sulfur tetrafluoride | 2 | A1 | 558 | 458 | -100 | 1.219 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 339 | -193 | 1.571 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 104 | -124 | 2.202 |
| SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 321 | -91 | 1.285 |
| SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 666 | -199 | 1.299 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 237 | -116 | 1.489 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 356 | -119 | 1.336 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 654 | -146 | 1.224 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 204 | -64 | 1.317 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 308 | -81 | 1.262 |
| AlF3 | Aluminum trifluoride | 4 | E' | 263 | 218 | -45 | 1.208 |
| AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 586 | -148 | 1.253 |
| AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 328 | -72 | 1.218 |
| AsF5 | Arsenic pentafluoride | 5 | E' | 811 | 675 | -136 | 1.201 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 298 | -74 | 1.250 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 308 | -78 | 1.251 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 680 | 228 | 0.664 |
| MgCl2 | Magnesium dichloride | 3 | Πu | 110 | 85 | -25 | 1.289 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1112 | -374 | 1.336 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 962 | -281 | 1.292 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 855 | -295 | 1.345 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 613 | -283 | 1.462 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 570 | -253 | 1.444 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 346 | -216 | 1.625 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 326 | -225 | 1.690 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 319 | -199 | 1.624 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 269 | -140 | 1.521 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 239 | -151 | 1.633 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 148 | -118 | 1.798 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 244 | -59 | 1.242 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 529 | -154 | 1.291 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 475 | -112 | 1.236 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 243 | -126 | 1.521 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 220 | -92 | 1.421 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 150 | -131 | 1.871 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 272 | -143 | 1.528 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 165 | -72 | 1.433 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 55 | -65 | 2.178 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 564 | -188 | 1.333 |
| ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 416 | -113 | 1.272 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 170 | -158 | 1.935 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 228 | -100 | 1.441 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 264 | -178 | 1.671 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 240 | -56 | 1.234 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 839 | -366 | 1.437 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 395 | -182 | 1.461 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 251 | -157 | 1.626 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 111 | -107 | 1.959 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 160 | -122 | 1.760 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 404 | -182 | 1.449 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 230 | -158 | 1.689 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 955 | -479 | 1.501 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 212 | -150 | 1.704 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 321 | -69 | 1.215 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 395 | -151 | 1.384 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 372 | -94 | 1.253 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 141 | -61 | 1.431 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 64 | -31 | 1.494 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 378 | -83 | 1.219 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 166 | -78 | 1.466 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 400 | -99 | 1.249 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 205 | -49 | 1.241 |
| SiHCl3 | Trichlorosilane | 5 | E | 600 | 496 | -104 | 1.210 |
| SiHCl3 | Trichlorosilane | 6 | E | 176 | 141 | -35 | 1.250 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 287 | -62 | 1.214 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 209 | -48 | 1.227 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1038 | -284 | 1.274 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 334 | -147 | 1.440 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 179 | -87 | 1.486 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 429 | -161 | 1.375 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 234 | -99 | 1.425 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 125 | -62 | 1.495 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 330 | -94 | 1.285 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 116 | -34 | 1.290 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 179 | -42 | 1.236 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 278 | -117 | 1.422 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 231 | -139 | 1.599 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 377 | -88 | 1.234 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 211 | -88 | 1.417 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 424 | -168 | 1.396 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 187 | -86 | 1.456 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 61 | -39 | 1.628 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 179 | -82 | 1.457 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 622 | -323 | 1.519 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 268 | -179 | 1.668 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 626 | -484 | 1.773 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 120 | -40 | 1.339 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 210 | -55 | 1.264 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 124 | 61 | 0.510 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 412 | -113 | 1.274 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 140 | -68 | 1.481 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 411 | -124 | 1.303 |
| SiF | silicon monofluoride | 1 | Σ | 857 | 709 | -148 | 1.209 |
| C3 | carbon trimer | 3 | Πu | 63 | 266 | 203 | 0.238 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 365 | 177 | 0.515 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 846 | -230 | 1.271 |
| PO2 | Phosphorus dioxide | 2 | A1 | 397 | 322 | -75 | 1.233 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 865 | -462 | 1.534 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 622 | 269 | 0.567 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 461 | -148 | 1.321 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 477 | -123 | 1.258 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 278 | -83 | 1.297 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 357 | -110 | 1.306 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 648 | -180 | 1.278 |
| AlS | Aluminum sulfide | 1 | Σ | 617 | 508 | -109 | 1.215 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 588 | -151 | 1.258 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 681 | -164 | 1.241 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 434 | -160 | 1.369 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 437 | -144 | 1.328 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 189 | -92 | 1.489 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 481 | -199 | 1.414 |
| Si2 | Silicon diatomic | 1 | Σg | 511 | 404 | -107 | 1.266 |
| H2S2 | HSSH | 3 | A | 515 | 404 | -110 | 1.272 |
| H2S2 | HSSH | 4 | A | 417 | 312 | -105 | 1.337 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 440 | -111 | 1.253 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1100 | -317 | 1.288 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 665 | -208 | 1.314 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 348 | -124 | 1.357 |
| F3PO | Phosphoryl fluoride | 4 | E | 991 | 789 | -202 | 1.257 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 325 | -157 | 1.483 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 233 | -103 | 1.442 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 304 | -444 | 2.464 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 416 | -106 | 1.254 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 147 | -54 | 1.366 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 413 | -96 | 1.233 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 397 | -85 | 1.215 |
| BF | Boron monofluoride | 1 | Σ | 1402 | 1125 | -277 | 1.246 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1650 | -525 | 1.318 |
| SF2 | sulfur difluoride | 1 | A1 | 839 | 683 | -156 | 1.228 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 250 | -105 | 1.421 |
| SF2 | sulfur difluoride | 3 | B2 | 813 | 663 | -150 | 1.227 |
| AlF2Cl | Aluminum chloride difluoride | 3 | A1 | 250 | 207 | -43 | 1.206 |
| HPO | HPO | 2 | A' | 1188 | 980 | -208 | 1.212 |
| SO | Sulfur monoxide | 1 | Σ | 1151 | 927 | -224 | 1.241 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1087 | -273 | 1.252 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 420 | -116 | 1.276 |
| H3O+ | hydronium | 2 | A1 | 954 | 620 | -335 | 1.540 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 205 | -68 | 1.332 |
| ClO | Monochlorine monoxide | 1 | Σ | 854 | 673 | -181 | 1.269 |
| SCl | sulfur monochloride | 1 | Σ | 575 | 444 | -130 | 1.293 |
| PF | phosphorus monofluoride | 1 | Σ | 847 | 701 | -146 | 1.209 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 828 | -225 | 1.272 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 423 | -154 | 1.364 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 239 | -174 | 1.728 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 113 | -88 | 1.783 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 359 | -111 | 1.310 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 460 | -122 | 1.264 |
| BCl | boron monochloride | 1 | Σ | 840 | 642 | -198 | 1.309 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 870 | -297 | 1.341 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 471 | -208 | 1.441 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 271 | -109 | 1.402 |
| OBrO | OBrO | 1 | A1 | 799 | 621 | -179 | 1.288 |
| OBrO | OBrO | 2 | A1 | 312 | 222 | -90 | 1.404 |
| OBrO | OBrO | 3 | B2 | 849 | 608 | -240 | 1.395 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 540 | -186 | 1.344 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 206 | -80 | 1.385 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 476 | -186 | 1.392 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 353 | -97 | 1.274 |
| ClS2 | Sulfur chloride | 3 | A' | 196 | 150 | -46 | 1.307 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 603 | 288 | 0.522 |