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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
B3PW91/6-31G
Calculated values were scaled by 0.9577.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| NH2CONH2 | Urea | 17 | B2 | 1004 | 3495 | 2491 | 0.287 |
| NH2CONH2 | Urea | 16 | B2 | 1393 | 3633 | 2240 | 0.383 |
| NH2CONH2 | Urea | 18 | B2 | 543 | 985 | 442 | 0.551 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 411 | 152 | 0.630 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 77 | -16 | 1.205 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 329 | 129 | 0.607 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 38 | -39 | 2.029 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 198 | -128 | 1.644 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 161 | -101 | 1.626 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 264 | -132 | 1.500 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 301 | -164 | 1.547 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 556 | -147 | 1.264 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 211 | -83 | 1.395 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1041 | -228 | 1.219 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 638 | -133 | 1.209 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 791 | -222 | 1.281 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 338 | -158 | 1.466 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 942 | -253 | 1.268 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 536 | -244 | 1.456 |
| CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 572 | -201 | 1.353 |
| CHONH2 | formamide | 12 | A" | 289 | 526 | 237 | 0.549 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 226 | -50 | 1.221 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 128 | -38 | 1.292 |
| N(CH3)3 | Trimethylamine | 7 | A1 | 367 | 295 | -72 | 1.243 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 301 | 161 | 0.466 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 89 | -47 | 1.537 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 48 | -62 | 2.274 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 312 | -65 | 1.209 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 102 | -86 | 1.841 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 437 | -118 | 1.269 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 81 | -49 | 1.604 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 58 | -79 | 2.370 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 159 | -34 | 1.215 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 42 | -23 | 1.564 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 547 | -120 | 1.219 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 91 | -19 | 1.202 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 157 | -42 | 1.265 |
| N2H4 | Hydrazine | 12 | B | 966 | 508 | -458 | 1.903 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 92 | -148 | 2.606 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 299 | 96 | 0.679 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 956 | -272 | 1.285 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 847 | -171 | 1.202 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 138 | 77 | 0.441 |
| HCNO | fulminic acid | 5 | Π | 224 | 354 | 130 | 0.632 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 598 | -123 | 1.205 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 96 | -235 | 3.448 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 84 | -18 | 1.212 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 177 | -87 | 1.490 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 259 | -92 | 1.356 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 323 | -189 | 1.585 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 489 | -268 | 1.547 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 178 | -49 | 1.274 |
| CH3ONO | Methyl nitrite | 9 | A' | 627 | 520 | -107 | 1.206 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 126 | -60 | 1.481 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 172 | -98 | 1.570 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 944 | -219 | 1.232 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 651 | -258 | 1.396 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 129 | -66 | 1.513 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 414 | 157 | 0.620 |
| SiF2 | Silicon difluoride | 2 | A1 | 345 | 275 | -70 | 1.254 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 218 | -60 | 1.278 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.681 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 137 | -34 | 1.246 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 349 | -107 | 1.305 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 279 | -57 | 1.204 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 600 | -157 | 1.262 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 198 | 69 | 0.652 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 250 | -111 | 1.445 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 143 | -31 | 1.214 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 209 | -138 | 1.657 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 588 | -186 | 1.316 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 381 | -235 | 1.617 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 319 | -206 | 1.647 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 100 | -258 | 3.586 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 874 | -262 | 1.299 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 146 | -118 | 1.805 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 895 | -374 | 1.417 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 342 | -202 | 1.592 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 696 | -189 | 1.271 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 332 | -221 | 1.663 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 220 | -165 | 1.752 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 646 | -202 | 1.313 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 222 | -166 | 1.747 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 315 | -224 | 1.712 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1016 | -486 | 1.478 |
| CCl | carbon monochloride | 1 | Σ | 877 | 703 | -174 | 1.248 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 153 | -35 | 1.227 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 296 | -64 | 1.218 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 308 | -65 | 1.210 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 978 | -384 | 1.392 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 879 | -273 | 1.310 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 377 | -141 | 1.374 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 383 | -85 | 1.223 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 461 | -95 | 1.206 |
| AlCl3 | Aluminum trichloride | 4 | E' | 150 | 125 | -25 | 1.202 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 286 | -263 | 1.917 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 302 | -287 | 1.950 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 193 | -212 | 2.097 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 668 | -393 | 1.587 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 772 | -543 | 1.704 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 514 | -201 | 1.391 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 177 | -95 | 1.536 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3632 | -507 | 1.140 |
| NH3 | Ammonia | 2 | A1 | 950 | 378 | -572 | 2.510 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 214 | -165 | 1.771 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 944 | -213 | 1.225 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 329 | -229 | 1.694 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 852 | -284 | 1.333 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 348 | -200 | 1.575 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 665 | -217 | 1.326 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 604 | -228 | 1.377 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 177 | -111 | 1.625 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 311 | -195 | 1.629 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 278 | -144 | 1.520 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 143 | -81 | 1.570 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1155 | -297 | 1.258 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 371 | -121 | 1.327 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 121 | -73 | 1.599 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 244 | -100 | 1.411 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 360 | -95 | 1.264 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 958 | -293 | 1.306 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 208 | -76 | 1.367 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 418 | -86 | 1.205 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 195 | -57 | 1.293 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 141 | -57 | 1.402 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 459 | -101 | 1.219 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 400 | -92 | 1.228 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 665 | -135 | 1.203 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 311 | -78 | 1.250 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 204 | -64 | 1.311 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 307 | -65 | 1.211 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 319 | -67 | 1.208 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 623 | -200 | 1.322 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 324 | -227 | 1.702 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1132 | -354 | 1.313 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 976 | -267 | 1.273 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 680 | -216 | 1.318 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 264 | -145 | 1.548 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 872 | -278 | 1.318 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 322 | -196 | 1.608 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 219 | -171 | 1.777 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 344 | -218 | 1.634 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 154 | -112 | 1.722 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 174 | -107 | 1.615 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 473 | -114 | 1.241 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 302 | -113 | 1.372 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 546 | -137 | 1.251 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 223 | -89 | 1.397 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 270 | -99 | 1.367 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 160 | -77 | 1.484 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 231 | -97 | 1.418 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 618 | -134 | 1.218 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 287 | -155 | 1.542 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 200 | -128 | 1.638 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 247 | -49 | 1.200 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 146 | -66 | 1.456 |
| N2O | Nitrous oxide | 3 | Π | 589 | 446 | -143 | 1.321 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 75 | -20 | 1.274 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 382 | -84 | 1.220 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 182 | -62 | 1.342 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 155 | -47 | 1.303 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 436 | -110 | 1.252 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 383 | -78 | 1.204 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 205 | -49 | 1.238 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 413 | -86 | 1.210 |
| SiHCl3 | Trichlorosilane | 6 | E | 176 | 142 | -34 | 1.239 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 214 | -43 | 1.201 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 180 | -41 | 1.231 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 345 | -79 | 1.230 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 118 | -32 | 1.274 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 455 | -137 | 1.302 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 200 | -73 | 1.368 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 194 | -67 | 1.345 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 236 | -134 | 1.568 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 228 | -71 | 1.310 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 302 | -93 | 1.307 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 376 | -89 | 1.237 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 63 | -37 | 1.576 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 287 | -160 | 1.558 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 716 | -394 | 1.550 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 684 | -261 | 1.382 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 133 | -27 | 1.207 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 138 | 75 | 0.457 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 153 | -55 | 1.361 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 423 | -112 | 1.264 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 430 | -95 | 1.221 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 1015 | -203 | 1.200 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 337 | 149 | 0.557 |
| PO2 | Phosphorus dioxide | 2 | A1 | 397 | 316 | -81 | 1.255 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 874 | -453 | 1.519 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 836 | -240 | 1.287 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 574 | 221 | 0.615 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 450 | -159 | 1.354 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 261 | -62 | 1.240 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 500 | -100 | 1.200 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 300 | -61 | 1.203 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 386 | -81 | 1.210 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 381 | 116 | 0.694 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 478 | -103 | 1.217 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 204 | -77 | 1.381 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 529 | -151 | 1.286 |
| H2S2 | HSSH | 3 | A | 515 | 425 | -89 | 1.209 |
| H2S2 | HSSH | 4 | A | 417 | 340 | -78 | 1.228 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 459 | -92 | 1.201 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 226 | -110 | 1.486 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1113 | -304 | 1.273 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 344 | -128 | 1.371 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 327 | -155 | 1.476 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 686 | -187 | 1.273 |
| AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 371 | -79 | 1.214 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 290 | -458 | 2.579 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 152 | -48 | 1.316 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 432 | -90 | 1.208 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 395 | -87 | 1.220 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1622 | -553 | 1.341 |
| SO | Sulfur monoxide | 1 | Σ | 1151 | 942 | -209 | 1.222 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1070 | -290 | 1.271 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 435 | -101 | 1.232 |
| H3O+ | hydronium | 2 | A1 | 954 | 615 | -340 | 1.553 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 489 | -143 | 1.293 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 1163 | -242 | 1.208 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 207 | -66 | 1.317 |
| SCl | sulfur monochloride | 1 | Σ | 575 | 464 | -110 | 1.237 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 196 | -180 | 1.918 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 366 | -213 | 1.584 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 293 | -75 | 1.256 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 850 | -203 | 1.239 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 266 | -148 | 1.556 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 117 | -84 | 1.714 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 379 | -91 | 1.239 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 890 | -277 | 1.311 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 281 | -99 | 1.350 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 524 | -155 | 1.296 |
| OBrO | OBrO | 2 | A1 | 312 | 247 | -66 | 1.266 |
| OBrO | OBrO | 3 | B2 | 849 | 642 | -206 | 1.321 |
| OBrO | OBrO | 1 | A1 | 799 | 634 | -165 | 1.261 |
| GeH2 | germylene | 2 | A1 | 916 | 1784 | 868 | 0.513 |
| GeH2 | germylene | 1 | A1 | 1856 | 915 | -941 | 2.029 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 73 | 22 | 0.696 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 626 | 311 | 0.503 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 55 | -13 | 1.230 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 526 | -106 | 1.201 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 229 | -59 | 1.255 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 787 | -197 | 1.251 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 334 | 153 | 0.542 |
| C3H8O2S | (Methylsulphonyl)ethane | 28 | ?a | 519 | 383 | -136 | 1.356 |
| C3H8O2S | (Methylsulphonyl)ethane | 30 | ?a | 384 | 287 | -97 | 1.339 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 193 | -47 | 1.244 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 537 | -195 | 1.362 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 644 | -172 | 1.267 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 139 | -35 | 1.254 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 709 | -182 | 1.257 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 844 | -361 | 1.428 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 259 | -149 | 1.578 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 404 | -182 | 1.451 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 221 | -141 | 1.639 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 364 | -117 | 1.320 |
| C3 | carbon trimer | 3 | Πu | 63 | 194 | 131 | 0.327 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 526 | -136 | 1.258 |
| ClS2 | Sulfur chloride | 3 | A' | 196 | 163 | -33 | 1.206 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 56 | -19 | 1.337 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 118 | -136 | 2.150 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 151 | -42 | 1.280 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 80 | -82 | 2.028 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 12 | Au | 182 | 151 | -31 | 1.206 |
| C3H8O2S | (Methylsulphonyl)ethane | 24 | ?a | 1060 | 801 | -259 | 1.324 |
| C3H8O2S | (Methylsulphonyl)ethane | 26 | ?a | 769 | 627 | -142 | 1.226 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 181 | -76 | 1.418 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 218 | -56 | 1.256 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 532 | -230 | 1.431 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 240 | -60 | 1.249 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3105 | -633 | 1.204 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 471 | -102 | 1.217 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 755 | -310 | 1.410 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 367 | -165 | 1.449 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 371 | -104 | 1.281 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 209 | -56 | 1.270 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 443 | -134 | 1.302 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 592 | -134 | 1.226 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3467 | 867 | 0.750 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 262 | -66 | 1.254 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 672 | -143 | 1.214 |
| C3H8O2S | (Methylsulphonyl)ethane | 27 | ?a | 674 | 530 | -144 | 1.273 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 321 | -170 | 1.531 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 419 | -90 | 1.213 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 812 | -177 | 1.218 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 280 | -218 | 1.776 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 967 | -424 | 1.438 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 337 | -193 | 1.571 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 165 | -68 | 1.410 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -206 | -617 | -2.000 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 414 | -161 | 1.389 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 356 | -164 | 1.462 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 350 | -137 | 1.391 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 247 | -97 | 1.395 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 269 | -84 | 1.310 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 396 | -181 | 1.457 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 124 | -94 | 1.764 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 168 | -114 | 1.677 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 236 | -152 | 1.643 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 986 | -448 | 1.454 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1021 | -301 | 1.295 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 241 | -92 | 1.384 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 135 | -52 | 1.389 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 683 | -145 | 1.213 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 354 | -96 | 1.269 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.641 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 542 | -115 | 1.212 |
| C5H12 | Pentane | 23 | A2 | 131 | 107 | -24 | 1.224 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 220 | -104 | 1.470 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 76 | -41 | 1.536 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 766 | -896 | 2.169 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 383 | -150 | 1.393 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 92 | -136 | 2.485 |
| SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 339 | -73 | 1.216 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 195 | -71 | 1.365 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 454 | -136 | 1.299 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 250 | -105 | 1.420 |
| HPO | HPO | 2 | A' | 1188 | 970 | -218 | 1.224 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 1022 | -212 | 1.207 |
| BCl | boron monochloride | 1 | Σ | 840 | 683 | -157 | 1.230 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 542 | -234 | 1.432 |