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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
BLYP/3-21G
Calculated values were scaled by 0.9945.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CCl4 | Carbon tetrachloride | 3 | T2 | 776 | 647 | -129 | 1.200 |
| CCl4 | Carbon tetrachloride | 1 | A1 | 459 | 377 | -82 | 1.217 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 399 | 141 | 0.648 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 534 | -123 | 1.230 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 74 | -19 | 1.259 |
| CH3OH | Methyl alcohol | 1 | A' | 3681 | 3271 | -410 | 1.125 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 389 | 189 | 0.515 |
| CHCl3 | Chloroform | 5 | E | 774 | 627 | -147 | 1.234 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 181 | -145 | 1.797 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 143 | -119 | 1.838 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 254 | -142 | 1.559 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 283 | -182 | 1.643 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 487 | -216 | 1.445 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 220 | -74 | 1.339 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 541 | -230 | 1.426 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 367 | -129 | 1.350 |
| CH3Cl | Methyl chloride | 3 | A1 | 732 | 600 | -132 | 1.220 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 968 | -227 | 1.235 |
| HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1214 | 454 | 0.626 |
| CH2ClBr | Methane, bromochloro- | 4 | A' | 744 | 597 | -147 | 1.246 |
| CH2CHCl | Ethene, chloro- | 8 | A' | 720 | 593 | -127 | 1.213 |
| CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 606 | -152 | 1.251 |
| CHONH2 | formamide | 12 | A" | 289 | 450 | 161 | 0.642 |
| C2H4O | Ethylene oxide | 15 | B2 | 892 | 721 | -171 | 1.237 |
| CH3COCl | Acetyl Chloride | 9 | A' | 445 | 353 | -92 | 1.262 |
| CCl2O | Phosgene | 6 | B2 | 440 | 354 | -86 | 1.243 |
| CCl2O | Phosgene | 2 | A1 | 567 | 442 | -125 | 1.283 |
| CCl2O | Phosgene | 5 | B2 | 849 | 643 | -206 | 1.321 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 287 | 147 | 0.489 |
| CFCl3 | Trichloromonofluoromethane | 4 | E | 847 | 671 | -176 | 1.263 |
| CFCl3 | Trichloromonofluoromethane | 2 | A1 | 535 | 422 | -113 | 1.268 |
| CFCl3 | Trichloromonofluoromethane | 5 | E | 394 | 324 | -70 | 1.217 |
| CFCl3 | Trichloromonofluoromethane | 3 | A1 | 350 | 283 | -67 | 1.235 |
| CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 356 | -102 | 1.285 |
| CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 701 | -201 | 1.286 |
| CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 351 | -95 | 1.271 |
| CF2Cl2 | difluorodichloromethane | 4 | A1 | 262 | 213 | -49 | 1.231 |
| CF2Cl2 | difluorodichloromethane | 5 | A2 | 322 | 260 | -62 | 1.240 |
| CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 343 | -94 | 1.272 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 88 | -48 | 1.553 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 33 | -77 | 3.296 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 17 | Bu | 728 | 599 | -129 | 1.216 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5 | Ag | 754 | 624 | -130 | 1.208 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 302 | -76 | 1.251 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 104 | -84 | 1.813 |
| C3H6O | 2-Propen-1-ol | 1 | A | 3675 | 3272 | -403 | 1.123 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 443 | -111 | 1.252 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 90 | -40 | 1.444 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 15 | -122 | 9.331 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 49 | -16 | 1.321 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 552 | -115 | 1.209 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 89 | -21 | 1.233 |
| C2Cl4 | Tetrachloroethylene | 8 | B2u | 908 | 756 | -152 | 1.202 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 151 | -48 | 1.319 |
| N2H4 | Hydrazine | 6 | A | 780 | 616 | -164 | 1.267 |
| C2N2 | Cyanogen | 4 | Πg | 503 | 779 | 276 | 0.646 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 322 | 119 | 0.630 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 919 | -309 | 1.336 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 809 | -209 | 1.258 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 154 | 93 | 0.397 |
| HCNO | fulminic acid | 5 | Π | 224 | 498 | 274 | 0.450 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 592 | -129 | 1.217 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 96 | -235 | 3.456 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 82 | -20 | 1.245 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 302 | 165 | 0.454 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 170 | -94 | 1.550 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 262 | -89 | 1.341 |
| CH2FCl | fluorochloromethane | 6 | A' | 385 | 301 | -84 | 1.278 |
| CH2FCl | fluorochloromethane | 5 | A' | 760 | 579 | -181 | 1.312 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 312 | -200 | 1.642 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 487 | -270 | 1.553 |
| CH3NO3 | Methyl nitrate | 11 | A' | 578 | 470 | -108 | 1.231 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 608 | -150 | 1.246 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 174 | -53 | 1.307 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 108 | -78 | 1.715 |
| C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 936 | 432 | 0.539 |
| C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 709 | 237 | 0.666 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | -80 | -276 | -2.443 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 397 | 141 | 0.646 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 220 | 76 | 0.655 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.326 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 254 | -82 | 1.322 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 553 | -205 | 1.372 |
| C4H6S | Thiophene, 2,5-dihydro- | 27 | B2 | 665 | 553 | -112 | 1.202 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 201 | 72 | 0.641 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 250 | -111 | 1.441 |
| CH3 | Methyl radical | 2 | A2" | 606 | 483 | -124 | 1.256 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 209 | -138 | 1.656 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 582 | -191 | 1.329 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 397 | -218 | 1.550 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 334 | -191 | 1.572 |
| HOCO | Hydrocarboxyl radical | 4 | A' | 1088 | 892 | -196 | 1.220 |
| COHCl | Formyl chloride | 5 | A' | 457 | 359 | -98 | 1.273 |
| COHCl | Formyl chloride | 4 | A' | 739 | 593 | -145 | 1.245 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 35 | B2 | 479 | 687 | 208 | 0.697 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 103 | -255 | 3.474 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 36 | B2 | 243 | 352 | 109 | 0.690 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 869 | -267 | 1.308 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 156 | -108 | 1.695 |
| ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1486 | -314 | 1.211 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 978 | -291 | 1.297 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 370 | -174 | 1.471 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 715 | -170 | 1.238 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 359 | -194 | 1.539 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 234 | -151 | 1.648 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 644 | -204 | 1.317 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 253 | -135 | 1.534 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 338 | -201 | 1.596 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1136 | -366 | 1.322 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3075 | -663 | 1.216 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2539 | -575 | 1.226 |
| CCl | carbon monochloride | 1 | Σ | 877 | 642 | -235 | 1.366 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 860 | -315 | 1.366 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 424 | -103 | 1.242 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 482 | -108 | 1.223 |
| CH2CH2OH | 2-hydroxy ethyl radical | 1 | A' | 3626 | 3211 | -415 | 1.129 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 999 | -362 | 1.363 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 866 | -285 | 1.330 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 396 | -122 | 1.308 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 427 | -129 | 1.301 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 526 | 193 | 0.633 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 300 | -249 | 1.830 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 325 | -264 | 1.812 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 205 | -200 | 1.978 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 680 | -381 | 1.560 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 820 | -495 | 1.603 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 482 | -233 | 1.485 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 116 | -157 | 2.354 |
| HCl | Hydrogen chloride | 1 | Σ | 2991 | 2570 | -421 | 1.164 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2213 | -461 | 1.208 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3435 | -703 | 1.205 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 230 | -149 | 1.647 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 355 | -203 | 1.574 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 937 | -199 | 1.212 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 384 | -164 | 1.426 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 667 | -215 | 1.323 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 595 | -237 | 1.398 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 178 | -109 | 1.614 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 347 | -159 | 1.458 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 349 | -73 | 1.210 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 149 | -75 | 1.502 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1177 | -276 | 1.234 |
| HNO3 | Nitric acid | 8 | A" | 762 | 617 | -145 | 1.234 |
| HNO3 | Nitric acid | 4 | A' | 1325 | 1074 | -251 | 1.234 |
| HNO3 | Nitric acid | 7 | A' | 579 | 449 | -130 | 1.290 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 345 | -147 | 1.425 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 98 | -96 | 1.974 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 219 | -125 | 1.570 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 351 | -104 | 1.295 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 990 | -261 | 1.264 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 196 | -88 | 1.451 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 393 | -111 | 1.283 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 168 | -84 | 1.497 |
| PCl3 | Phosphorus trichloride | 3 | E | 482 | 386 | -96 | 1.249 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 127 | -71 | 1.561 |
| H2O | Water | 1 | A1 | 3657 | 3221 | -436 | 1.135 |
| O2 | Oxygen diatomic | 1 | Σg | 1580 | 1292 | -288 | 1.223 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 440 | -119 | 1.271 |
| HNO2 | Nitrous acid | 2 | A' | 1700 | 1398 | -302 | 1.216 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 358 | -103 | 1.289 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 487 | -160 | 1.330 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 355 | -137 | 1.385 |
| AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 231 | -66 | 1.283 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 305 | -67 | 1.220 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 313 | -73 | 1.232 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 664 | 212 | 0.681 |
| KF | Potassium Fluoride | 1 | Σ | 428 | 326 | -102 | 1.314 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1431 | -413 | 1.289 |
| FNO3 | Fluorine nitrate | 1 | A' | 1759 | 1426 | -333 | 1.233 |
| FNO3 | Fluorine nitrate | 2 | A' | 1301 | 1078 | -223 | 1.207 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 120 | -161 | 2.347 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 465 | -122 | 1.263 |
| BrF5 | bromine pentafluoride | 5 | B2 | 535 | 436 | -99 | 1.227 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 252 | -163 | 1.649 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 502 | -181 | 1.359 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 221 | -91 | 1.413 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 202 | -167 | 1.829 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 164 | -73 | 1.445 |
| ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 431 | -98 | 1.228 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 259 | -69 | 1.268 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 506 | -246 | 1.486 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 206 | -236 | 2.149 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 72 | -256 | 4.541 |
| HOCl | hypochlorous acid | 1 | A' | 3609 | 3175 | -434 | 1.137 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 236 | -60 | 1.257 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 561 | -125 | 1.222 |
| BrOCl | BrOCl | 1 | A' | 676 | 532 | -143 | 1.269 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 59 | -36 | 1.604 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 345 | -121 | 1.349 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 154 | -90 | 1.584 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 139 | -63 | 1.450 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 415 | -131 | 1.317 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 351 | -110 | 1.314 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 201 | -53 | 1.263 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 397 | -102 | 1.257 |
| SiHCl3 | Trichlorosilane | 5 | E | 600 | 495 | -105 | 1.211 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 266 | -83 | 1.312 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 191 | -66 | 1.344 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 525 | -117 | 1.224 |
| SiCl4 | Silane, tetrachloro- | 3 | T2 | 621 | 517 | -104 | 1.200 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 179 | -42 | 1.234 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 332 | -92 | 1.279 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 413 | -179 | 1.432 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 180 | -93 | 1.514 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 175 | -86 | 1.493 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 227 | -143 | 1.627 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 203 | -96 | 1.473 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 271 | -124 | 1.458 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 374 | -91 | 1.242 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 53 | -47 | 1.900 |
| O3 | Ozone | 2 | A1 | 705 | 527 | -178 | 1.338 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 288 | -159 | 1.552 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 664 | -446 | 1.672 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 627 | -318 | 1.508 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 124 | -36 | 1.288 |
| NO | Nitric oxide | 1 | Σ | 1904 | 1508 | -396 | 1.262 |
| NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1040 | -278 | 1.268 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1225 | -393 | 1.321 |
| N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1323 | -329 | 1.248 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 142 | 79 | 0.442 |
| N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 1468 | -364 | 1.248 |
| N2O3 | Dinitrogen trioxide | 3 | A' | 1305 | 1077 | -228 | 1.212 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 134 | -74 | 1.547 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 398 | -137 | 1.343 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 404 | -121 | 1.300 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 989 | -230 | 1.232 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 54 | -57 | 2.054 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 108 | -80 | 1.745 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 987 | -340 | 1.345 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 874 | -202 | 1.231 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 561 | 208 | 0.629 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 267 | -342 | 2.279 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 486 | -115 | 1.236 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 284 | -77 | 1.272 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 359 | -108 | 1.300 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 314 | -71 | 1.227 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 563 | -176 | 1.312 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 653 | -191 | 1.293 |
| SiS | silicon monosulfide | 1 | Σ | 750 | 623 | -127 | 1.203 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 408 | -186 | 1.456 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 424 | -157 | 1.372 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 179 | -102 | 1.566 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 448 | -232 | 1.517 |
| H2S2 | HSSH | 3 | A | 515 | 399 | -116 | 1.291 |
| H2S2 | HSSH | 4 | A | 417 | 313 | -104 | 1.333 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 440 | -111 | 1.253 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 260 | -76 | 1.292 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 378 | -94 | 1.248 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 354 | -128 | 1.362 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1311 | -630 | 1.481 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 612 | -136 | 1.223 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 145 | -56 | 1.386 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 410 | -100 | 1.243 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 411 | -111 | 1.269 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2239 | -482 | 1.215 |
| NH2- | amino anion | 3 | B2 | 3190 | 2501 | -690 | 1.276 |
| NH2- | amino anion | 1 | A1 | 3122 | 2474 | -648 | 1.262 |
| NH | Imidogen | 1 | Σ | 3283 | 2756 | -526 | 1.191 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1641 | -534 | 1.326 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 340 | -83 | 1.245 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1119 | -404 | 1.361 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 443 | -138 | 1.310 |
| SO | Sulfur monoxide | 1 | Σ | 1151 | 922 | -228 | 1.248 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1062 | -298 | 1.280 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 421 | -115 | 1.272 |
| H3O+ | hydronium | 2 | A1 | 954 | 408 | -546 | 2.337 |
| HNO | Nitrosyl hydride | 3 | A' | 1501 | 1237 | -263 | 1.213 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2489 | -510 | 1.205 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1392 | -344 | 1.247 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 569 | -142 | 1.250 |
| ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1053 | -239 | 1.227 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 192 | -81 | 1.421 |
| HDO | Water-d1 | 1 | A' | 3707 | 3291 | -416 | 1.126 |
| ClO | Monochlorine monoxide | 1 | Σ | 854 | 704 | -150 | 1.213 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1141 | -346 | 1.303 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 292 | -76 | 1.260 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1177 | -266 | 1.226 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 452 | -130 | 1.287 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 354 | -116 | 1.328 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 902 | -265 | 1.293 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 258 | -122 | 1.471 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 434 | -245 | 1.564 |
| OBrO | OBrO | 3 | B2 | 849 | 664 | -184 | 1.277 |
| OBrO | OBrO | 1 | A1 | 799 | 626 | -173 | 1.277 |
| BrOBr | Bromine oxide | 3 | B2 | 629 | 506 | -123 | 1.244 |
| GeH2 | germylene | 2 | A1 | 916 | 1698 | 782 | 0.539 |
| GeH2 | germylene | 1 | A1 | 1856 | 878 | -978 | 2.114 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 37 | -14 | 1.371 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 650 | 335 | 0.485 |
| ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 658 | 213 | 0.676 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 11 | B2 | 800 | 656 | -144 | 1.220 |
| CHF2Cl | difluorochloromethane | 4 | A' | 812 | 637 | -175 | 1.275 |
| CHF2Cl | difluorochloromethane | 9 | A" | 366 | 288 | -78 | 1.272 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 353 | -123 | 1.349 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 516 | -116 | 1.225 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 106 | -29 | 1.275 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 218 | -70 | 1.319 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 11 | Bu | 828 | 677 | -151 | 1.222 |
| CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 680 | -245 | 1.360 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 346 | -75 | 1.218 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 813 | -171 | 1.210 |
| C3H8O2S | (Methylsulphonyl)ethane | 28 | ?a | 519 | 401 | -118 | 1.294 |
| C3H8O2S | (Methylsulphonyl)ethane | 30 | ?a | 384 | 280 | -104 | 1.373 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 179 | -61 | 1.338 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 538 | -194 | 1.361 |
| CCl3 | Trichloromethyl radical | 3 | E | 898 | 677 | -221 | 1.326 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1325 | -581 | 1.438 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 695 | -197 | 1.284 |
| SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 720 | -145 | 1.201 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 889 | -316 | 1.355 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 238 | -170 | 1.713 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 370 | -216 | 1.584 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 195 | -167 | 1.852 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 327 | -154 | 1.473 |
| N2O4 | Dinitrogen tetroxide | 10 | B3g | 1718 | 1386 | -332 | 1.240 |
| N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 342 | -83 | 1.243 |
| ClNO2 | Nitryl chloride | 4 | B1 | 652 | 534 | -118 | 1.222 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 489 | -173 | 1.353 |
| ClS2 | Sulfur chloride | 3 | A' | 196 | 141 | -55 | 1.387 |
| C2H4O3 | trioxolane124 | 19 | B | 926 | 756 | -170 | 1.224 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 148 | -45 | 1.306 |
| C4H4N2 | Pyridazine | 8 | A1 | 964 | 786 | -178 | 1.226 |
| COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 391 | -110 | 1.282 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 115 | -47 | 1.414 |
| C3H8O2S | (Methylsulphonyl)ethane | 24 | ?a | 1060 | 853 | -207 | 1.243 |
| C3H8O2S | (Methylsulphonyl)ethane | 26 | ?a | 769 | 539 | -230 | 1.426 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 192 | -65 | 1.339 |
| CH3SSCH3 | Disulfide, dimethyl | 12 | A | 134 | 105 | -29 | 1.273 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 208 | -66 | 1.315 |
| CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 280 | -70 | 1.250 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 196 | 69 | 0.649 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 112 | -142 | 2.258 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2538 | -1200 | 1.473 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 428 | -145 | 1.338 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 778 | -287 | 1.368 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 581 | 263 | 0.547 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 349 | -183 | 1.525 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 351 | -124 | 1.354 |
| N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 543 | -114 | 1.211 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 142 | -123 | 1.868 |
| N2H2 | trans-diazine | 3 | Ag | 1529 | 1264 | -265 | 1.210 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 421 | -156 | 1.370 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 518 | -208 | 1.401 |
| BrONO | Bromine nitrite | 1 | A' | 1723 | 1376 | -347 | 1.253 |
| CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 752 | -217 | 1.289 |
| COFCl | Carbonic chloride fluoride | 5 | A' | 415 | 337 | -78 | 1.232 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3276 | 676 | 0.794 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 253 | -75 | 1.299 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 659 | -156 | 1.236 |
| C3H8O2S | (Methylsulphonyl)ethane | 27 | ?a | 674 | 474 | -200 | 1.422 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 340 | -151 | 1.442 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 393 | -116 | 1.296 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 785 | -204 | 1.259 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 292 | -206 | 1.708 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 1031 | -360 | 1.349 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 379 | -151 | 1.399 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 194 | -39 | 1.204 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 273 | -138 | 1.507 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 440 | -135 | 1.308 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 379 | -141 | 1.373 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 381 | -106 | 1.279 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 275 | -69 | 1.252 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 225 | -128 | 1.572 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 403 | -174 | 1.431 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 100 | -118 | 2.181 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 147 | -135 | 1.914 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 215 | -173 | 1.805 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1051 | -383 | 1.365 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 235 | -98 | 1.417 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 123 | -64 | 1.523 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 664 | -164 | 1.247 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 314 | -94 | 1.300 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 339 | -111 | 1.328 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 164 | 51 | 0.687 |
| CH3NO2 | Methane, nitro- | 11 | A" | 1583 | 3092 | 1509 | 0.512 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 20 | A | 750 | 617 | -133 | 1.215 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 216 | -108 | 1.501 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 70 | -47 | 1.664 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1119 | -543 | 1.485 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 407 | -126 | 1.311 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 125 | -103 | 1.830 |
| SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 303 | -109 | 1.359 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 172 | -94 | 1.547 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 410 | -180 | 1.438 |
| N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 1012 | -250 | 1.247 |
| N2O4 | Dinitrogen tetroxide | 8 | B2u | 1757 | 1397 | -360 | 1.258 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 272 | -83 | 1.306 |
| BCl | boron monochloride | 1 | Σ | 840 | 654 | -186 | 1.284 |
| ZnCH2 | Zinc methylene | 4 | B1 | 525 | 760 | 235 | 0.691 |
| CH3CH2Cl | Ethyl chloride | 10 | A' | 677 | 563 | -114 | 1.203 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 624 | -153 | 1.245 |
| CH3SCH3 | Dimethyl sulfide | 7 | A1 | 282 | 229 | -53 | 1.233 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 314 | -99 | 1.315 |
| CBrCl3 | Methane, bromotrichloro- | 2 | A1 | 422 | 349 | -73 | 1.208 |