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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/LANL2DZ
Calculated values were scaled by 0.9612.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| NH2CONH2 | Urea | 16 | B2 | 1393 | 3633 | 2240 | 0.383 |
| NH2CONH2 | Urea | 17 | B2 | 1004 | 3485 | 2481 | 0.288 |
| NH2CONH2 | Urea | 18 | B2 | 543 | 967 | 424 | 0.561 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.642 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 416 | 157 | 0.622 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 533 | -124 | 1.233 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 71 | -22 | 1.308 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 317 | 117 | 0.632 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 722 | -284 | 1.392 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 553 | -119 | 1.216 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 288 | -94 | 1.326 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 232 | -76 | 1.330 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 247 | -86 | 1.349 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 752 | -261 | 1.348 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 535 | -168 | 1.315 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 315 | -181 | 1.574 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 206 | -88 | 1.424 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 219 | -107 | 1.487 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1035 | -234 | 1.226 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 258 | -138 | 1.535 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 167 | -95 | 1.569 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 617 | -154 | 1.250 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 306 | -159 | 1.520 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 551 | -229 | 1.417 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 922 | -273 | 1.296 |
| CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 599 | -174 | 1.291 |
| CHONH2 | formamide | 12 | A" | 289 | 513 | 225 | 0.562 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 563 | -213 | 1.379 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 293 | -285 | 1.972 |
| C2H4O | Ethylene oxide | 15 | B2 | 892 | 723 | -169 | 1.234 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 214 | -62 | 1.289 |
| N(CH3)3 | Trimethylamine | 7 | A1 | 367 | 304 | -63 | 1.206 |
| N(CH3)3 | Trimethylamine | 22 | E | 281 | 231 | -50 | 1.215 |
| CH3NO2 | Methane, nitro- | 11 | A" | 1583 | 3079 | 1496 | 0.514 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 289 | 149 | 0.484 |
| CF4 | Carbon tetrafluoride | 2 | E | 435 | 359 | -76 | 1.213 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 50 | -18 | 1.351 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 517 | -115 | 1.222 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 32 | A" | 227 | 188 | -39 | 1.207 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 98 | -38 | 1.381 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 32 | -78 | 3.472 |
| 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 | 1.831 |
| CH3OCHO | methyl formate | 12 | A' | 318 | 262 | -56 | 1.214 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 85 | -45 | 1.524 |
| C5H12 | Pentane | 23 | A2 | 131 | 99 | -32 | 1.324 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 236 | -50 | 1.213 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 78 | -59 | 1.751 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 144 | -49 | 1.338 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 107 | -28 | 1.264 |
| C4H9N | Pyrrolidine | 19 | A' | 299 | 247 | -52 | 1.213 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 28 | -37 | 2.288 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 219 | -69 | 1.317 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 209 | -48 | 1.231 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 88 | -22 | 1.246 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 113 | -141 | 2.254 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 143 | -56 | 1.391 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 138 | -55 | 1.394 |
| N2H4 | Hydrazine | 6 | A | 780 | 607 | -173 | 1.285 |
| N2H4 | Hydrazine | 12 | B | 966 | 552 | -414 | 1.749 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 508 | -106 | 1.210 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 88 | -152 | 2.726 |
| 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 | 1.282 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 778 | -206 | 1.264 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 645 | -170 | 1.263 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 616 | -129 | 1.210 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 70 | -92 | 2.299 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 839 | -179 | 1.214 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 953 | -275 | 1.288 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 130 | 69 | 0.469 |
| HCNO | fulminic acid | 5 | Π | 224 | 333 | 109 | 0.672 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 108 | -26 | 1.238 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.480 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 83 | -19 | 1.233 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 598 | -123 | 1.206 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 96 | -235 | 3.444 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 256 | -95 | 1.372 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 175 | -89 | 1.507 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 466 | -291 | 1.626 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 316 | -196 | 1.619 |
| C3H8O2S | (Methylsulphonyl)ethane | 24 | ?a | 1060 | 775 | -285 | 1.367 |
| C3H8O2S | (Methylsulphonyl)ethane | 26 | ?a | 769 | 608 | -161 | 1.265 |
| C3H8O2S | (Methylsulphonyl)ethane | 27 | ?a | 674 | 508 | -166 | 1.327 |
| C3H8O2S | (Methylsulphonyl)ethane | 28 | ?a | 519 | 373 | -146 | 1.390 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 307 | -184 | 1.598 |
| C3H8O2S | (Methylsulphonyl)ethane | 30 | ?a | 384 | 284 | -100 | 1.353 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 221 | -103 | 1.464 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 175 | -82 | 1.473 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 180 | -47 | 1.259 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 150 | -36 | 1.243 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 391 | -118 | 1.303 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 190 | -50 | 1.261 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 71 | -46 | 1.644 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 216 | -58 | 1.268 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2959 | 1450 | 0.510 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2938 | 1458 | 0.504 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2928 | 1567 | 0.465 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1186 | 528 | 0.555 |
| C6H10 | 2-Hexyne | 25 | A' | 115 | 95 | -20 | 1.207 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 790 | -199 | 1.251 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 546 | -216 | 1.394 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 929 | -234 | 1.252 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 651 | -258 | 1.396 |
| C4H6O | Cyclobutanone | 20 | B1 | 63 | 27 | -36 | 2.370 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 550 | -182 | 1.331 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 153 | -43 | 1.280 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 459 | 202 | 0.559 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 377 | -82 | 1.218 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 212 | -67 | 1.314 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.680 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 352 | -104 | 1.294 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 138 | -33 | 1.243 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 267 | -68 | 1.256 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 596 | -162 | 1.271 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 156 | -38 | 1.243 |
| 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 | 1.217 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 122 | -52 | 1.428 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 543 | -231 | 1.425 |
| SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 520 | -122 | 1.234 |
| SF6 | Sulfur Hexafluoride | 3 | T1u | 948 | 756 | -191 | 1.253 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 373 | -243 | 1.651 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 323 | -202 | 1.627 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 213 | -134 | 1.632 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 866 | -270 | 1.312 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 154 | -110 | 1.711 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 106 | -252 | 3.364 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 857 | -412 | 1.480 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 601 | -247 | 1.411 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 326 | -218 | 1.671 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 223 | -162 | 1.730 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 219 | -169 | 1.768 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 637 | -248 | 1.390 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 299 | -240 | 1.805 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 964 | -538 | 1.558 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 320 | -233 | 1.726 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3206 | -533 | 1.166 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 463 | -110 | 1.237 |
| CF | Fluoromethylidyne | 1 | Σ | 1308 | 1058 | -250 | 1.236 |
| CCl | carbon monochloride | 1 | Σ | 877 | 680 | -197 | 1.290 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 929 | -246 | 1.265 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 436 | -91 | 1.210 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 156 | -32 | 1.207 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 490 | -100 | 1.205 |
| CH2CHO | Vinyloxy radical | 11 | A" | 557 | 812 | 255 | 0.686 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 299 | -61 | 1.206 |
| SeO2 | Selenium dioxide | 1 | A1 | 922 | 767 | -155 | 1.202 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 290 | -83 | 1.286 |
| SeO2 | Selenium dioxide | 3 | B2 | 966 | 787 | -179 | 1.227 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 858 | -293 | 1.342 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 372 | -146 | 1.393 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 932 | -429 | 1.461 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 734 | -331 | 1.452 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 267 | -231 | 1.868 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 928 | -463 | 1.499 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 328 | -202 | 1.615 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 363 | -106 | 1.291 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 436 | -120 | 1.275 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 174 | -59 | 1.341 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 585 | -476 | 1.813 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 456 | -259 | 1.569 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 252 | -297 | 2.178 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 658 | -657 | 1.998 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 270 | -319 | 2.183 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 179 | -226 | 2.266 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 213 | -59 | 1.276 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 752 | -909 | 2.208 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -287 | -698 | -1.433 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2265 | -408 | 1.180 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 614 | -202 | 1.329 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 415 | -160 | 1.386 |
| PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 826 | -198 | 1.240 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 379 | -154 | 1.406 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 125 | -49 | 1.393 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 362 | -158 | 1.438 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3681 | -458 | 1.124 |
| NH3 | Ammonia | 2 | A1 | 950 | 385 | -565 | 2.469 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 826 | -310 | 1.375 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 579 | -252 | 1.436 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 341 | -207 | 1.609 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 290 | -131 | 1.452 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 242 | -137 | 1.566 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 173 | -51 | 1.291 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1130 | -322 | 1.285 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 907 | -250 | 1.275 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 639 | -242 | 1.379 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 329 | -229 | 1.697 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 309 | -197 | 1.639 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 192 | -96 | 1.502 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 940 | -311 | 1.330 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 362 | -130 | 1.359 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 236 | -108 | 1.460 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 111 | -83 | 1.752 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 362 | -93 | 1.256 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 200 | -84 | 1.420 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 403 | -101 | 1.251 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 182 | -70 | 1.383 |
| PCl3 | Phosphorus trichloride | 3 | E | 482 | 401 | -81 | 1.203 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 134 | -64 | 1.482 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 176 | -195 | 2.102 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 450 | -110 | 1.244 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 533 | -114 | 1.213 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 399 | -93 | 1.234 |
| PF3 | Phosphorus trifluoride | 1 | A1 | 892 | 728 | -164 | 1.225 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 347 | -140 | 1.403 |
| PF3 | Phosphorus trifluoride | 3 | E | 860 | 707 | -153 | 1.216 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 253 | -91 | 1.359 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 675 | -216 | 1.320 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 338 | -194 | 1.573 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 103 | -125 | 2.217 |
| SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 324 | -88 | 1.272 |
| SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 673 | -191 | 1.284 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 240 | -113 | 1.473 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 358 | -117 | 1.327 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 653 | -147 | 1.225 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 204 | -64 | 1.313 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 314 | -75 | 1.238 |
| AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 593 | -141 | 1.237 |
| AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 326 | -74 | 1.225 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 295 | -77 | 1.260 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 308 | -78 | 1.253 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 661 | 209 | 0.684 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1115 | -371 | 1.333 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 938 | -305 | 1.326 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 841 | -309 | 1.367 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 633 | -263 | 1.416 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 585 | -238 | 1.406 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 334 | -228 | 1.680 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 317 | -234 | 1.739 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 310 | -208 | 1.673 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 263 | -146 | 1.556 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 237 | -153 | 1.647 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 151 | -115 | 1.760 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 244 | -59 | 1.241 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 527 | -156 | 1.295 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 475 | -112 | 1.237 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 252 | -117 | 1.465 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 223 | -89 | 1.400 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 155 | -126 | 1.814 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 282 | -133 | 1.474 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 165 | -72 | 1.436 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 562 | -190 | 1.337 |
| ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 418 | -111 | 1.266 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 185 | -143 | 1.772 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 226 | -102 | 1.452 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 274 | -168 | 1.612 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 241 | -55 | 1.230 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 827 | -378 | 1.457 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 386 | -191 | 1.494 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 247 | -161 | 1.652 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 115 | -103 | 1.889 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 160 | -122 | 1.767 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 401 | -185 | 1.461 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 226 | -162 | 1.718 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 932 | -502 | 1.539 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 212 | -150 | 1.708 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 298 | -92 | 1.310 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 395 | -151 | 1.383 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 369 | -97 | 1.263 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 143 | -59 | 1.413 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 65 | -30 | 1.461 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 375 | -86 | 1.230 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 168 | -76 | 1.449 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 408 | -91 | 1.222 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 207 | -47 | 1.227 |
| SiHCl3 | Trichlorosilane | 6 | E | 176 | 144 | -32 | 1.219 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 288 | -61 | 1.212 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 209 | -48 | 1.229 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1018 | -304 | 1.299 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 340 | -141 | 1.416 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 180 | -86 | 1.475 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 440 | -150 | 1.340 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 230 | -103 | 1.445 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 129 | -58 | 1.445 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 338 | -86 | 1.254 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 121 | -29 | 1.244 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 180 | -41 | 1.227 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 281 | -114 | 1.406 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 238 | -132 | 1.556 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 382 | -83 | 1.216 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 213 | -86 | 1.402 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 431 | -161 | 1.374 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 189 | -84 | 1.442 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 60 | -40 | 1.667 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 182 | -79 | 1.435 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 627 | -319 | 1.509 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 264 | -183 | 1.694 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 630 | -480 | 1.761 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 126 | -34 | 1.271 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 210 | -55 | 1.260 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 123 | 60 | 0.511 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 410 | -115 | 1.279 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 142 | -66 | 1.460 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 408 | -127 | 1.312 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 1001 | -218 | 1.217 |
| C3 | carbon trimer | 3 | Πu | 63 | 265 | 201 | 0.240 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 390 | 202 | 0.482 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 827 | -249 | 1.302 |
| PO2 | Phosphorus dioxide | 2 | A1 | 397 | 315 | -82 | 1.261 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 843 | -484 | 1.575 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 579 | 226 | 0.609 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 463 | -138 | 1.298 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 265 | -96 | 1.363 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 341 | -126 | 1.368 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 315 | -70 | 1.224 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 658 | -170 | 1.258 |
| AlS | Aluminum sulfide | 1 | Σ | 617 | 501 | -116 | 1.231 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 585 | -154 | 1.264 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 681 | -163 | 1.240 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 426 | -169 | 1.396 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 441 | -140 | 1.319 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 189 | -92 | 1.488 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 484 | -196 | 1.404 |
| H2S2 | HSSH | 3 | A | 515 | 396 | -119 | 1.299 |
| H2S2 | HSSH | 4 | A | 417 | 313 | -104 | 1.333 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 449 | -102 | 1.227 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1070 | -347 | 1.324 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 654 | -219 | 1.335 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 341 | -131 | 1.383 |
| F3PO | Phosphoryl fluoride | 4 | E | 991 | 772 | -219 | 1.284 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 319 | -163 | 1.511 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 228 | -108 | 1.476 |
| AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 368 | -82 | 1.222 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 295 | -453 | 2.537 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 429 | -93 | 1.217 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 157 | -44 | 1.279 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 424 | -86 | 1.203 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 397 | -84 | 1.212 |
| BF | Boron monofluoride | 1 | Σ | 1402 | 1129 | -273 | 1.242 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1692 | -483 | 1.285 |
| SF2 | sulfur difluoride | 1 | A1 | 839 | 689 | -150 | 1.218 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 248 | -107 | 1.434 |
| SF2 | sulfur difluoride | 3 | B2 | 813 | 668 | -145 | 1.216 |
| AlF2Cl | Aluminum chloride difluoride | 3 | A1 | 250 | 205 | -45 | 1.219 |
| AlF2Cl | Aluminum chloride difluoride | 6 | B2 | 200 | 160 | -40 | 1.248 |
| HPO | HPO | 2 | A' | 1188 | 960 | -228 | 1.237 |
| SO | Sulfur monoxide | 1 | Σ | 1151 | 919 | -232 | 1.253 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1067 | -293 | 1.275 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 429 | -107 | 1.249 |
| H3O+ | hydronium | 2 | A1 | 954 | 623 | -331 | 1.531 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1279 | -329 | 1.257 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 490 | -142 | 1.290 |
| PO- | phosphorus monoxide anion | 1 | Σ | 1000 | 822 | -178 | 1.217 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 1012 | -221 | 1.219 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 1170 | -235 | 1.201 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 811 | -168 | 1.207 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 204 | -69 | 1.337 |
| ClO | Monochlorine monoxide | 1 | Σ | 854 | 681 | -172 | 1.253 |
| SCl | sulfur monochloride | 1 | Σ | 575 | 442 | -133 | 1.301 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 301 | -67 | 1.222 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 592 | -134 | 1.227 |
| PF | phosphorus monofluoride | 1 | Σ | 847 | 689 | -158 | 1.230 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 820 | -233 | 1.284 |
| SF | Monosulfur monofluoride | 1 | Σ | 838 | 691 | -147 | 1.212 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 425 | -152 | 1.359 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 932 | -268 | 1.287 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 375 | -95 | 1.254 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 476 | -106 | 1.223 |
| BCl | boron monochloride | 1 | Σ | 840 | 648 | -192 | 1.297 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 862 | -305 | 1.354 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 479 | -200 | 1.418 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 269 | -111 | 1.415 |
| OBrO | OBrO | 1 | A1 | 799 | 610 | -189 | 1.310 |
| OBrO | OBrO | 2 | A1 | 312 | 225 | -87 | 1.388 |
| OBrO | OBrO | 3 | B2 | 849 | 601 | -247 | 1.411 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 547 | -178 | 1.326 |
| H2OH2O | water dimer | 7 | A' | 143 | 233 | 90 | 0.615 |
| H2OH2O | water dimer | 8 | A' | 103 | 204 | 101 | 0.504 |
| H2OH2O | water dimer | 10 | A" | 523 | 804 | 281 | 0.651 |
| H2OH2O | water dimer | 11 | A" | 108 | 177 | 69 | 0.610 |
| H2OH2O | water dimer | 12 | A" | 88 | 160 | 72 | 0.550 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 226 | -60 | 1.264 |
| ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 366 | -79 | 1.216 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 578 | 263 | 0.545 |