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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
PBEPBE/3-21G
Calculated values were scaled by 0.9909.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3CONH2 | Acetamide | 20 | A | 259 | 399 | 140 | 0.649 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 537 | -120 | 1.223 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 77 | -16 | 1.202 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 390 | 190 | 0.513 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 241 | -67 | 1.278 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 228 | -105 | 1.458 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 294 | -88 | 1.300 |
| CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 516 | -179 | 1.346 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 507 | -165 | 1.327 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 186 | -140 | 1.756 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 162 | -100 | 1.617 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 263 | -133 | 1.508 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 296 | -169 | 1.571 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 521 | -182 | 1.348 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 227 | -67 | 1.294 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 577 | -194 | 1.336 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 382 | -114 | 1.298 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 964 | -231 | 1.240 |
| HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1448 | 688 | 0.525 |
| CHONH2 | formamide | 12 | A" | 289 | 474 | 185 | 0.609 |
| CH3COCl | Acetyl Chloride | 9 | A' | 445 | 366 | -79 | 1.215 |
| CCl2O | Phosgene | 6 | B2 | 440 | 366 | -74 | 1.203 |
| CCl2O | Phosgene | 5 | B2 | 849 | 665 | -184 | 1.277 |
| CCl2O | Phosgene | 2 | A1 | 567 | 466 | -101 | 1.217 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 296 | 156 | 0.473 |
| CFCl3 | Trichloromonofluoromethane | 4 | E | 847 | 699 | -148 | 1.212 |
| CFCl3 | Trichloromonofluoromethane | 2 | A1 | 535 | 441 | -94 | 1.213 |
| CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 372 | -86 | 1.231 |
| CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 724 | -178 | 1.245 |
| CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 360 | -86 | 1.239 |
| CF2Cl2 | difluorodichloromethane | 5 | A2 | 322 | 266 | -56 | 1.210 |
| CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 357 | -80 | 1.224 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 298 | -79 | 1.264 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 104 | -85 | 1.817 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 444 | -110 | 1.247 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 37 | -93 | 3.509 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 28 | -109 | 4.832 |
| N2H4 | Hydrazine | 6 | A | 780 | 593 | -187 | 1.316 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | -28 | -268 | -8.689 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | -45 | -93 | -1.061 |
| C2N2 | Cyanogen | 4 | Πg | 503 | 781 | 278 | 0.644 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 331 | 128 | 0.613 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 947 | -281 | 1.296 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 834 | -184 | 1.221 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 152 | 91 | 0.402 |
| HCNO | fulminic acid | 5 | Π | 224 | 509 | 285 | 0.441 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -121 | -255 | -1.105 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 591 | -130 | 1.219 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 93 | -238 | 3.541 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 79 | -23 | 1.291 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 302 | 165 | 0.454 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 176 | -88 | 1.498 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 262 | -89 | 1.339 |
| CH2FCl | fluorochloromethane | 6 | A' | 385 | 311 | -74 | 1.239 |
| CH2FCl | fluorochloromethane | 5 | A' | 760 | 604 | -156 | 1.259 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 320 | -192 | 1.599 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 502 | -255 | 1.509 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 628 | -130 | 1.207 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 174 | -53 | 1.306 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 127 | -59 | 1.461 |
| C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 937 | 433 | 0.538 |
| C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 709 | 237 | 0.665 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | -67 | -263 | -2.911 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 393 | 136 | 0.653 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 265 | -70 | 1.264 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 576 | -182 | 1.317 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 159 | -35 | 1.222 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 177 | -66 | 1.372 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 92 | -21 | 1.235 |
| CH3OCH2CN | Methoxyacetonitrile | 23 | A" | 170 | 245 | 75 | 0.694 |
| C2H | Ethynyl radical | 3 | Π | 372 | 280 | -92 | 1.328 |
| CH3 | Methyl radical | 2 | A2" | 606 | 482 | -124 | 1.258 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 213 | -134 | 1.630 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 606 | -168 | 1.277 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 403 | -213 | 1.528 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 338 | -187 | 1.552 |
| COHCl | Formyl chloride | 5 | A' | 457 | 371 | -86 | 1.231 |
| COHCl | Formyl chloride | 4 | A' | 739 | 611 | -127 | 1.208 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 35 | B2 | 479 | 686 | 207 | 0.698 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 102 | -256 | 3.503 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 36 | B2 | 243 | 348 | 105 | 0.699 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 875 | -261 | 1.298 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 155 | -109 | 1.706 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 1011 | -258 | 1.255 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 379 | -165 | 1.435 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 366 | -187 | 1.509 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 238 | -147 | 1.619 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 671 | -177 | 1.264 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 257 | -131 | 1.512 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 347 | -192 | 1.555 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1177 | -325 | 1.276 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3122 | -615 | 1.197 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2564 | -549 | 1.214 |
| CCl | carbon monochloride | 1 | Σ | 877 | 663 | -214 | 1.323 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 886 | -289 | 1.327 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1031 | -331 | 1.321 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 893 | -259 | 1.290 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 402 | -116 | 1.289 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 381 | -87 | 1.229 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 441 | -114 | 1.259 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 551 | 218 | 0.604 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 122 | -150 | 2.231 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2252 | -421 | 1.187 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3488 | -650 | 1.186 |
| NH3 | Ammonia | 2 | A1 | 950 | 753 | -197 | 1.262 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 235 | -143 | 1.608 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 363 | -195 | 1.539 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 395 | -153 | 1.388 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 703 | -179 | 1.254 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 628 | -203 | 1.323 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 182 | -105 | 1.578 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 359 | -147 | 1.411 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 152 | -72 | 1.470 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1197 | -256 | 1.214 |
| HNO3 | Nitric acid | 4 | A' | 1325 | 1104 | -221 | 1.201 |
| HNO3 | Nitric acid | 7 | A' | 579 | 459 | -120 | 1.261 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 362 | -130 | 1.360 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 102 | -92 | 1.898 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 227 | -117 | 1.517 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 363 | -92 | 1.253 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 1013 | -238 | 1.235 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 200 | -84 | 1.422 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 410 | -94 | 1.230 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 176 | -76 | 1.429 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 132 | -66 | 1.495 |
| O2 | Oxygen diatomic | 1 | Σg | 1580 | 1315 | -265 | 1.202 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 457 | -102 | 1.224 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 365 | -96 | 1.262 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 497 | -150 | 1.302 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 362 | -130 | 1.358 |
| AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 231 | -66 | 1.283 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 306 | -66 | 1.216 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 312 | -74 | 1.239 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 639 | -184 | 1.288 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 355 | -196 | 1.554 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1208 | -278 | 1.230 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 727 | -169 | 1.233 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 293 | -116 | 1.395 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 345 | -173 | 1.503 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 243 | -147 | 1.608 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 382 | -180 | 1.472 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 177 | -89 | 1.503 |
| KF | Potassium Fluoride | 1 | Σ | 428 | 324 | -104 | 1.320 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1456 | -388 | 1.267 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 227 | -76 | 1.336 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 579 | -130 | 1.225 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 123 | -158 | 2.290 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 482 | -105 | 1.218 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 260 | -155 | 1.599 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 530 | -153 | 1.288 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 224 | -88 | 1.391 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 215 | -154 | 1.718 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 164 | -73 | 1.445 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 260 | -68 | 1.261 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 535 | -217 | 1.407 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 217 | -225 | 2.033 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 90 | -238 | 3.637 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 242 | -54 | 1.221 |
| BrOCl | BrOCl | 1 | A' | 676 | 557 | -119 | 1.214 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 69 | -26 | 1.370 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 364 | -102 | 1.280 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 164 | -80 | 1.488 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 149 | -53 | 1.353 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 433 | -113 | 1.262 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 368 | -93 | 1.253 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 203 | -51 | 1.253 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 412 | -87 | 1.211 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 279 | -70 | 1.249 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 200 | -57 | 1.288 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 181 | -40 | 1.222 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 346 | -78 | 1.227 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 442 | -150 | 1.339 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 190 | -83 | 1.439 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 184 | -77 | 1.415 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 241 | -129 | 1.537 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 214 | -85 | 1.397 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 290 | -105 | 1.360 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 54 | -46 | 1.849 |
| O3 | Ozone | 2 | A1 | 705 | 539 | -166 | 1.309 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 301 | -147 | 1.488 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 713 | -397 | 1.558 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 661 | -285 | 1.431 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 125 | -35 | 1.277 |
| NO | Nitric oxide | 1 | Σ | 1904 | 1535 | -369 | 1.240 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1283 | -335 | 1.261 |
| NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1066 | -252 | 1.236 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 148 | 85 | 0.426 |
| N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 1489 | -343 | 1.230 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 139 | -69 | 1.499 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 413 | -122 | 1.294 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 421 | -104 | 1.247 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 1013 | -206 | 1.204 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 52 | -59 | 2.129 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 1024 | -304 | 1.297 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 890 | -186 | 1.209 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 567 | 214 | 0.622 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 304 | -305 | 2.001 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 299 | -62 | 1.208 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 377 | -90 | 1.238 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 583 | -156 | 1.268 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 672 | -173 | 1.257 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 431 | -163 | 1.379 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 441 | -140 | 1.319 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 187 | -94 | 1.506 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 470 | -210 | 1.448 |
| H2S2 | HSSH | 3 | A | 515 | 416 | -99 | 1.238 |
| H2S2 | HSSH | 4 | A | 417 | 336 | -81 | 1.242 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 456 | -95 | 1.210 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 259 | -77 | 1.296 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 378 | -94 | 1.249 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 357 | -125 | 1.350 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1296 | -645 | 1.498 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 573 | -175 | 1.304 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 148 | -53 | 1.356 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 425 | -97 | 1.228 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2273 | -447 | 1.197 |
| NH2- | amino anion | 3 | B2 | 3190 | 2591 | -600 | 1.232 |
| NH2- | amino anion | 1 | A1 | 3122 | 2547 | -575 | 1.226 |
| NH | Imidogen | 1 | Σ | 3283 | 2798 | -485 | 1.173 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1654 | -521 | 1.315 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 343 | -80 | 1.234 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1139 | -384 | 1.338 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 452 | -129 | 1.285 |
| SO | Sulfur monoxide | 1 | Σ | 1151 | 950 | -201 | 1.212 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1086 | -274 | 1.252 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 435 | -101 | 1.232 |
| H3O+ | hydronium | 2 | A1 | 954 | 424 | -530 | 2.251 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2528 | -471 | 1.186 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1447 | -290 | 1.200 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 588 | -123 | 1.209 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 199 | -74 | 1.372 |
| SCl | sulfur monochloride | 1 | Σ | 575 | 458 | -117 | 1.255 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1167 | -320 | 1.274 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 298 | -70 | 1.234 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1198 | -245 | 1.205 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 478 | -104 | 1.218 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 373 | -97 | 1.260 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 929 | -238 | 1.256 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 265 | -115 | 1.431 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 453 | -226 | 1.499 |
| OBrO | OBrO | 3 | B2 | 849 | 704 | -145 | 1.206 |
| OBrO | OBrO | 1 | A1 | 799 | 659 | -141 | 1.213 |
| GeH2 | germylene | 2 | A1 | 916 | 1696 | 780 | 0.540 |
| GeH2 | germylene | 1 | A1 | 1856 | 859 | -997 | 2.160 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 89 | 38 | 0.572 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 651 | 336 | 0.484 |
| ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 660 | 215 | 0.674 |
| CHF2Cl | difluorochloromethane | 4 | A' | 812 | 656 | -156 | 1.237 |
| CHF2Cl | difluorochloromethane | 9 | A" | 366 | 296 | -70 | 1.236 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 369 | -107 | 1.290 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 521 | -111 | 1.213 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 106 | -29 | 1.271 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 223 | -65 | 1.290 |
| CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 723 | -202 | 1.279 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 338 | -83 | 1.246 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 820 | -164 | 1.201 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 339 | 158 | 0.534 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 186 | -54 | 1.288 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 545 | -187 | 1.343 |
| CCl3 | Trichloromethyl radical | 3 | E | 898 | 717 | -181 | 1.252 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1350 | -556 | 1.411 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 719 | -172 | 1.239 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 918 | -287 | 1.313 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 253 | -155 | 1.611 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 387 | -199 | 1.515 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 204 | -158 | 1.774 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 347 | -134 | 1.387 |
| C3 | carbon trimer | 3 | Πu | 63 | 41 | -22 | 1.533 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 372 | -290 | 1.781 |
| ClS2 | Sulfur chloride | 3 | A' | 196 | 117 | -79 | 1.675 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 151 | -42 | 1.275 |
| COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 408 | -93 | 1.228 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 117 | -45 | 1.382 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 218 | -56 | 1.255 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2910 | 1549 | 0.468 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1196 | 538 | 0.550 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 67 | -233 | 4.467 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2637 | -1101 | 1.418 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 438 | -135 | 1.309 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 806 | -259 | 1.322 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 596 | 278 | 0.533 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 360 | -172 | 1.476 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 360 | -115 | 1.320 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 150 | -115 | 1.770 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 433 | -144 | 1.332 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 536 | -189 | 1.353 |
| BrONO | Bromine nitrite | 1 | A' | 1723 | 1398 | -325 | 1.233 |
| CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 287 | -63 | 1.220 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 194 | 67 | 0.656 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 126 | -128 | 2.015 |
| CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 794 | -175 | 1.220 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3311 | 711 | 0.785 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 250 | -78 | 1.311 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 667 | -148 | 1.222 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 413 | -96 | 1.234 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2936 | 1427 | 0.514 |
| C3H6O2 | 1,3-Dioxolane | 9 | A | 1087 | 1489 | 402 | 0.730 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 787 | -202 | 1.257 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 302 | -196 | 1.649 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 1070 | -321 | 1.300 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 386 | -144 | 1.371 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 264 | -147 | 1.559 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 439 | -136 | 1.311 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 377 | -143 | 1.378 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 381 | -106 | 1.279 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 274 | -70 | 1.257 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 235 | -118 | 1.500 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 414 | -163 | 1.395 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 106 | -112 | 2.053 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 152 | -130 | 1.860 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 226 | -162 | 1.720 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1093 | -341 | 1.312 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 243 | -90 | 1.368 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 129 | -58 | 1.447 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 685 | -143 | 1.209 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 326 | -83 | 1.254 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 342 | -108 | 1.315 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 164 | 51 | 0.690 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 425 | 191 | 0.551 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1136 | -526 | 1.463 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 407 | -126 | 1.309 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 125 | -103 | 1.823 |
| SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 312 | -100 | 1.320 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 180 | -86 | 1.475 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 429 | -161 | 1.375 |
| N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 1039 | -222 | 1.213 |
| N2O4 | Dinitrogen tetroxide | 8 | B2u | 1757 | 1459 | -298 | 1.204 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 275 | -80 | 1.291 |
| BCl | boron monochloride | 1 | Σ | 840 | 669 | -171 | 1.256 |
| ZnCH2 | Zinc methylene | 4 | B1 | 525 | 752 | 228 | 0.697 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 72 | -45 | 1.620 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2926 | 1446 | 0.506 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 593 | -184 | 1.311 |
| CH3SCH3 | Dimethyl sulfide | 7 | A1 | 282 | 232 | -50 | 1.218 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 325 | -88 | 1.270 |