|
|
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
B3PW91/3-21G
Calculated values were scaled by 0.9612.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| NH2CONH2 | Urea | 9 | A2 | 233 | 131 | -102 | 1.781 |
| NH2CONH2 | Urea | 16 | B2 | 1393 | 3571 | 2178 | 0.390 |
| NH2CONH2 | Urea | 17 | B2 | 1004 | 3441 | 2437 | 0.292 |
| NH2CONH2 | Urea | 18 | B2 | 543 | 970 | 427 | 0.560 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 400 | 141 | 0.647 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 545 | -112 | 1.206 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 370 | 170 | 0.540 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 61 | -16 | 1.258 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 193 | -133 | 1.687 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 164 | -98 | 1.598 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 270 | -126 | 1.468 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 307 | -158 | 1.513 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 549 | -154 | 1.281 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 232 | -62 | 1.270 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 614 | -157 | 1.256 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 386 | -110 | 1.284 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 954 | -241 | 1.252 |
| CHONH2 | formamide | 12 | A" | 289 | 497 | 208 | 0.581 |
| CH3COCl | Acetyl Chloride | 9 | A' | 445 | 371 | -74 | 1.200 |
| CCl2O | Phosgene | 5 | B2 | 849 | 682 | -167 | 1.245 |
| CCl2O | Phosgene | 2 | A1 | 567 | 466 | -101 | 1.218 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 298 | 158 | 0.470 |
| CFCl3 | Trichloromonofluoromethane | 2 | A1 | 535 | 443 | -92 | 1.208 |
| CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 378 | -80 | 1.212 |
| CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 748 | -154 | 1.206 |
| CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 364 | -82 | 1.225 |
| CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 364 | -73 | 1.201 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 73 | -63 | 1.865 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 62 | -48 | 1.785 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 299 | -78 | 1.262 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 100 | -88 | 1.880 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 444 | -110 | 1.248 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 73 | -57 | 1.774 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 54 | -83 | 2.524 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 29 | -36 | 2.237 |
| N2H4 | Hydrazine | 12 | B | 966 | 801 | -165 | 1.206 |
| N2H4 | Hydrazine | 6 | A | 780 | 602 | -178 | 1.296 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 59 | -181 | 4.057 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 35 | -13 | 1.389 |
| C2N2 | Cyanogen | 4 | Πg | 503 | 761 | 258 | 0.661 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 320 | 117 | 0.634 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 951 | -277 | 1.291 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 840 | -178 | 1.211 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 147 | 86 | 0.416 |
| HCNO | fulminic acid | 5 | Π | 224 | 530 | 306 | 0.423 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -104 | -238 | -1.283 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 595 | -126 | 1.212 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 92 | -239 | 3.590 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 79 | -23 | 1.286 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 300 | 163 | 0.456 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 176 | -88 | 1.500 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 264 | -87 | 1.331 |
| CH2FCl | fluorochloromethane | 6 | A' | 385 | 315 | -70 | 1.222 |
| CH2FCl | fluorochloromethane | 5 | A' | 760 | 616 | -144 | 1.234 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 325 | -187 | 1.573 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 503 | -254 | 1.505 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 175 | -52 | 1.296 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 136 | -50 | 1.371 |
| C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 911 | 407 | 0.553 |
| C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 688 | 216 | 0.686 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | -71 | -267 | -2.751 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 400 | 143 | 0.642 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 219 | 75 | 0.659 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 139 | -32 | 1.230 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.327 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 273 | -63 | 1.230 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 578 | -180 | 1.311 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 196 | 67 | 0.659 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 247 | -114 | 1.463 |
| C2H | Ethynyl radical | 3 | Π | 372 | 539 | 168 | 0.689 |
| CH3 | Methyl radical | 2 | A2" | 606 | 473 | -133 | 1.281 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 230 | -117 | 1.511 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 642 | -132 | 1.205 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 426 | -190 | 1.447 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 357 | -168 | 1.469 |
| COHCl | Formyl chloride | 5 | A' | 457 | 374 | -83 | 1.222 |
| COHCl | Formyl chloride | 4 | A' | 739 | 613 | -126 | 1.205 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 97 | -261 | 3.683 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 36 | B2 | 243 | 348 | 105 | 0.699 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 868 | -268 | 1.309 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 144 | -120 | 1.836 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 1018 | -251 | 1.247 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 391 | -153 | 1.392 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 381 | -172 | 1.453 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 256 | -129 | 1.505 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 265 | -123 | 1.465 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 356 | -183 | 1.515 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1175 | -327 | 1.278 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3181 | -557 | 1.175 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2606 | -508 | 1.195 |
| CCl | carbon monochloride | 1 | Σ | 877 | 650 | -227 | 1.349 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 913 | -262 | 1.287 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 438 | -89 | 1.204 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1081 | -281 | 1.260 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 933 | -219 | 1.234 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 415 | -103 | 1.247 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 385 | -84 | 1.217 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 447 | -108 | 1.243 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 595 | 262 | 0.559 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 323 | -226 | 1.699 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 346 | -243 | 1.701 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 225 | -180 | 1.798 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 723 | -338 | 1.467 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 875 | -440 | 1.503 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 541 | -174 | 1.323 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 121 | -151 | 2.246 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2261 | -412 | 1.182 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3551 | -588 | 1.166 |
| NH3 | Ammonia | 2 | A1 | 950 | 691 | -259 | 1.375 |
| HNO3 | Nitric acid | 7 | A' | 579 | 480 | -99 | 1.206 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 372 | -120 | 1.323 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 111 | -83 | 1.748 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 239 | -105 | 1.438 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 365 | -90 | 1.245 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 1038 | -213 | 1.205 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 204 | -80 | 1.393 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 412 | -92 | 1.223 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 184 | -68 | 1.369 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 139 | -59 | 1.429 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 460 | -100 | 1.218 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 527 | -120 | 1.229 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 388 | -104 | 1.267 |
| AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 246 | -51 | 1.205 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 682 | -141 | 1.208 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 368 | -183 | 1.498 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1205 | -281 | 1.233 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 293 | -116 | 1.396 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 357 | -161 | 1.450 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 254 | -136 | 1.536 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 395 | -167 | 1.424 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 187 | -79 | 1.421 |
| KF | Potassium Fluoride | 1 | Σ | 428 | 339 | -89 | 1.263 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1501 | -343 | 1.228 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 249 | -54 | 1.216 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 158 | -123 | 1.782 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 303 | -112 | 1.368 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 238 | -74 | 1.312 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 285 | -84 | 1.295 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 172 | -65 | 1.379 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 242 | -86 | 1.354 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 608 | -144 | 1.237 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 284 | -158 | 1.554 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 207 | -121 | 1.585 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 68 | -27 | 1.388 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 383 | -83 | 1.217 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 173 | -71 | 1.414 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 145 | -57 | 1.388 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 411 | -135 | 1.329 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 204 | -50 | 1.248 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 412 | -87 | 1.212 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 213 | -44 | 1.204 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 182 | -39 | 1.215 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 347 | -77 | 1.221 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 449 | -143 | 1.320 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 193 | -80 | 1.417 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 187 | -74 | 1.396 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 244 | -126 | 1.515 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 217 | -82 | 1.375 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 294 | -101 | 1.343 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 57 | -43 | 1.768 |
| O3 | Ozone | 2 | A1 | 705 | 558 | -147 | 1.262 |
| HBr+ | hydrogen bromide cation | 1 | Σ | 2442 | 2015 | -426 | 1.211 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 308 | -140 | 1.453 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 733 | -377 | 1.515 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 680 | -266 | 1.391 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 128 | -32 | 1.253 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1314 | -304 | 1.231 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 151 | 88 | 0.417 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 143 | -65 | 1.450 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 419 | -116 | 1.278 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 425 | -100 | 1.235 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 67 | -44 | 1.655 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 969 | -359 | 1.371 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 577 | 224 | 0.612 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 385 | -224 | 1.583 |
| C4 | Carbon tetramer | 5 | Πu | 160 | 133 | -27 | 1.200 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 499 | -101 | 1.203 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 295 | -66 | 1.223 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 374 | -93 | 1.248 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 219 | -45 | 1.206 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 590 | -149 | 1.253 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 692 | -152 | 1.220 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 444 | -150 | 1.339 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 449 | -132 | 1.294 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 193 | -88 | 1.456 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 490 | -190 | 1.387 |
| H2S2 | HSSH | 3 | A | 515 | 418 | -96 | 1.230 |
| H2S2 | HSSH | 4 | A | 417 | 325 | -93 | 1.285 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 453 | -98 | 1.217 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 266 | -70 | 1.265 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 389 | -83 | 1.214 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 366 | -116 | 1.318 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 528 | -220 | 1.417 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 151 | -49 | 1.325 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 424 | -86 | 1.203 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 425 | -97 | 1.229 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2316 | -405 | 1.175 |
| NH2- | amino anion | 3 | B2 | 3190 | 2617 | -573 | 1.219 |
| NH2- | amino anion | 1 | A1 | 3122 | 2578 | -544 | 1.211 |
| NH | Imidogen | 1 | Σ | 3283 | 2835 | -448 | 1.158 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1652 | -523 | 1.316 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1242 | -281 | 1.226 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 470 | -112 | 1.238 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1133 | -227 | 1.200 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 429 | -107 | 1.249 |
| H3O+ | hydronium | 2 | A1 | 954 | 481 | -474 | 1.986 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2574 | -424 | 1.165 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 216 | -58 | 1.267 |
| SCl | sulfur monochloride | 1 | Σ | 575 | 451 | -124 | 1.274 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1102 | -385 | 1.350 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 295 | -73 | 1.248 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 116 | -85 | 1.735 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 483 | -99 | 1.206 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 378 | -92 | 1.243 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 953 | -213 | 1.224 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 273 | -107 | 1.393 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 471 | -208 | 1.441 |
| GeH2 | germylene | 2 | A1 | 916 | 1710 | 794 | 0.536 |
| GeH2 | germylene | 1 | A1 | 1856 | 868 | -988 | 2.138 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 637 | 322 | 0.495 |
| CHF2Cl | difluorochloromethane | 4 | A' | 812 | 670 | -142 | 1.212 |
| CHF2Cl | difluorochloromethane | 9 | A" | 366 | 304 | -62 | 1.202 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 380 | -96 | 1.251 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 520 | -112 | 1.214 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 221 | -67 | 1.304 |
| CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 764 | -161 | 1.210 |
| C3H8O2S | (Methylsulphonyl)ethane | 28 | ?a | 519 | 415 | -104 | 1.250 |
| C3H8O2S | (Methylsulphonyl)ethane | 30 | ?a | 384 | 300 | -84 | 1.281 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 188 | -52 | 1.279 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 544 | -188 | 1.347 |
| CCl3 | Trichloromethyl radical | 3 | E | 898 | 746 | -152 | 1.204 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1425 | -481 | 1.337 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 927 | -278 | 1.300 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 264 | -144 | 1.546 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 403 | -183 | 1.454 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 214 | -148 | 1.693 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 352 | -129 | 1.367 |
| C3 | carbon trimer | 3 | Πu | 63 | 151 | 87 | 0.420 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2662 | -1077 | 1.404 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 458 | -115 | 1.251 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 825 | -240 | 1.291 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 614 | 296 | 0.518 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 403 | -129 | 1.322 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 188 | -77 | 1.413 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 425 | -152 | 1.358 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 548 | -177 | 1.323 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 446 | -132 | 1.295 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 195 | 68 | 0.650 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 125 | -129 | 2.026 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 159 | -34 | 1.212 |
| COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 417 | -84 | 1.202 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 114 | -48 | 1.421 |
| C3H8O2S | (Methylsulphonyl)ethane | 24 | ?a | 1060 | 876 | -184 | 1.210 |
| C3H8O2S | (Methylsulphonyl)ethane | 26 | ?a | 769 | 612 | -157 | 1.257 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 200 | -57 | 1.282 |
| CH3SSCH3 | Disulfide, dimethyl | 12 | A | 134 | 111 | -23 | 1.210 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 216 | -58 | 1.268 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 622 | -140 | 1.225 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 306 | -192 | 1.625 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 1091 | -300 | 1.275 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 391 | -139 | 1.357 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 76 | -335 | 5.416 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 454 | -121 | 1.266 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 391 | -129 | 1.330 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 395 | -92 | 1.233 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 283 | -61 | 1.216 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 278 | -75 | 1.270 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 425 | -152 | 1.358 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 116 | -102 | 1.875 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 157 | -125 | 1.797 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 234 | -154 | 1.658 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1105 | -329 | 1.298 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 247 | -86 | 1.346 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 134 | -53 | 1.395 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 666 | -162 | 1.243 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 339 | -69 | 1.204 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3387 | 787 | 0.768 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 254 | -74 | 1.293 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 668 | -147 | 1.221 |
| C3H8O2S | (Methylsulphonyl)ethane | 27 | ?a | 674 | 535 | -139 | 1.260 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 357 | -134 | 1.374 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 416 | -93 | 1.224 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 790 | -199 | 1.252 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 162 | 49 | 0.699 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 227 | -97 | 1.428 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 72 | -45 | 1.616 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 927 | -735 | 1.793 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 422 | -111 | 1.263 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 124 | -104 | 1.842 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 186 | -80 | 1.430 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 435 | -155 | 1.355 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 281 | -74 | 1.264 |
| BCl | boron monochloride | 1 | Σ | 840 | 665 | -175 | 1.264 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 576 | -200 | 1.348 |
| CH3SCH3 | Dimethyl sulfide | 7 | A1 | 282 | 232 | -50 | 1.217 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 333 | -80 | 1.239 |