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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
mPW1PW91/6-31G
Calculated values were scaled by 0.9466.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3CONH2 | Acetamide | 20 | A | 259 | 408 | 149 | 0.635 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 547 | -110 | 1.200 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 77 | -16 | 1.207 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 328 | 128 | 0.610 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 40 | -37 | 1.916 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 231 | -77 | 1.334 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 218 | -115 | 1.527 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 769 | -237 | 1.309 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 282 | -100 | 1.353 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 199 | -127 | 1.642 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 162 | -100 | 1.621 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 263 | -133 | 1.506 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 300 | -165 | 1.549 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 565 | -138 | 1.245 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 211 | -83 | 1.393 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1038 | -231 | 1.222 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 786 | -227 | 1.288 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 336 | -160 | 1.474 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 936 | -259 | 1.277 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 532 | -248 | 1.467 |
| CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 567 | -206 | 1.364 |
| CHONH2 | formamide | 12 | A" | 289 | 526 | 237 | 0.549 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 224 | -52 | 1.231 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 129 | -37 | 1.285 |
| N(CH3)3 | Trimethylamine | 7 | A1 | 367 | 293 | -74 | 1.251 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 303 | 163 | 0.462 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 91 | -45 | 1.502 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 50 | -60 | 2.185 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 310 | -67 | 1.217 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 101 | -87 | 1.859 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 435 | -119 | 1.274 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 83 | -47 | 1.558 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 238 | -48 | 1.202 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 62 | -75 | 2.227 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 158 | -35 | 1.220 |
| C4H9N | Pyrrolidine | 19 | A' | 299 | 247 | -52 | 1.209 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 38 | -27 | 1.693 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 547 | -120 | 1.219 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 160 | -39 | 1.245 |
| N2H4 | Hydrazine | 12 | B | 966 | 505 | -461 | 1.914 |
| N2H4 | Hydrazine | 6 | A | 780 | 647 | -133 | 1.205 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 90 | -150 | 2.657 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 297 | 94 | 0.684 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 956 | -272 | 1.285 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 136 | 75 | 0.449 |
| HCNO | fulminic acid | 5 | Π | 224 | 377 | 153 | 0.594 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 595 | -126 | 1.211 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 94 | -237 | 3.508 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 83 | -19 | 1.235 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.476 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 172 | -92 | 1.536 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 256 | -95 | 1.370 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 325 | -187 | 1.573 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 489 | -268 | 1.547 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 177 | -50 | 1.279 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 145 | -41 | 1.283 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 198 | -72 | 1.362 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 940 | -223 | 1.237 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 648 | -261 | 1.403 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 130 | -65 | 1.501 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 414 | 157 | 0.620 |
| SiF2 | Silicon difluoride | 2 | A1 | 345 | 275 | -70 | 1.252 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 217 | -61 | 1.282 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 605 | -153 | 1.253 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 155 | -39 | 1.253 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 166 | -77 | 1.464 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 80 | -33 | 1.413 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 196 | 67 | 0.659 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 248 | -113 | 1.458 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 212 | -135 | 1.640 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 594 | -180 | 1.303 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 383 | -232 | 1.606 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 321 | -204 | 1.638 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 98 | -260 | 3.650 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 870 | -266 | 1.306 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 144 | -120 | 1.831 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 892 | -377 | 1.422 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 343 | -201 | 1.587 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 705 | -180 | 1.256 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 334 | -219 | 1.656 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 223 | -162 | 1.726 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 653 | -195 | 1.299 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 223 | -165 | 1.742 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 315 | -224 | 1.710 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1010 | -492 | 1.487 |
| CCl | carbon monochloride | 1 | Σ | 877 | 700 | -177 | 1.252 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 153 | -35 | 1.232 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 295 | -65 | 1.219 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 309 | -64 | 1.207 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 986 | -376 | 1.381 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 884 | -267 | 1.302 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 378 | -140 | 1.370 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 385 | -84 | 1.217 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 463 | -93 | 1.200 |
| AlCl3 | Aluminum trichloride | 4 | E' | 150 | 124 | -26 | 1.211 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 286 | -263 | 1.920 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 301 | -288 | 1.958 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 195 | -210 | 2.074 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 662 | -399 | 1.602 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 765 | -550 | 1.718 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 524 | -191 | 1.365 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 178 | -95 | 1.535 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3620 | -519 | 1.143 |
| NH3 | Ammonia | 2 | A1 | 950 | 384 | -566 | 2.473 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 216 | -162 | 1.750 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 939 | -218 | 1.232 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 331 | -227 | 1.686 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 848 | -288 | 1.340 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 350 | -198 | 1.567 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 677 | -205 | 1.303 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 614 | -217 | 1.354 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 181 | -107 | 1.592 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 312 | -194 | 1.622 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 278 | -144 | 1.519 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 144 | -80 | 1.553 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1152 | -301 | 1.261 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 374 | -118 | 1.314 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 124 | -70 | 1.566 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 246 | -98 | 1.397 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 363 | -92 | 1.255 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 955 | -296 | 1.310 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 208 | -76 | 1.364 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 419 | -85 | 1.202 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 196 | -56 | 1.283 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 142 | -56 | 1.392 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 461 | -99 | 1.215 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 406 | -86 | 1.212 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 664 | -136 | 1.204 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 310 | -79 | 1.256 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 203 | -65 | 1.320 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 307 | -65 | 1.211 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 320 | -66 | 1.208 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 631 | -192 | 1.304 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 326 | -225 | 1.692 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1127 | -359 | 1.318 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 869 | -281 | 1.324 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 970 | -273 | 1.281 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 689 | -207 | 1.300 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 264 | -145 | 1.550 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 323 | -195 | 1.603 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 223 | -167 | 1.748 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 345 | -217 | 1.628 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 151 | -115 | 1.760 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 181 | -100 | 1.557 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 479 | -108 | 1.226 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 555 | -128 | 1.230 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 226 | -86 | 1.383 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 310 | -105 | 1.338 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 280 | -89 | 1.319 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 162 | -75 | 1.461 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 231 | -97 | 1.423 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 298 | -144 | 1.485 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 216 | -112 | 1.519 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 149 | -63 | 1.421 |
| N2O | Nitrous oxide | 3 | Π | 589 | 443 | -146 | 1.329 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 75 | -20 | 1.270 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 388 | -78 | 1.200 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 182 | -62 | 1.340 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 155 | -47 | 1.302 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 432 | -114 | 1.264 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 205 | -49 | 1.242 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 413 | -86 | 1.208 |
| SiHCl3 | Trichlorosilane | 6 | E | 176 | 142 | -34 | 1.243 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 179 | -42 | 1.235 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 346 | -78 | 1.226 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 117 | -33 | 1.278 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 460 | -132 | 1.287 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 200 | -73 | 1.364 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 195 | -66 | 1.340 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 238 | -132 | 1.553 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 229 | -70 | 1.305 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 305 | -90 | 1.294 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 380 | -85 | 1.225 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 64 | -36 | 1.562 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 287 | -161 | 1.562 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 724 | -386 | 1.532 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 684 | -261 | 1.382 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 133 | -27 | 1.202 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 140 | 77 | 0.451 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 154 | -54 | 1.354 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 426 | -109 | 1.255 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 432 | -93 | 1.216 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 1007 | -212 | 1.210 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 346 | 158 | 0.543 |
| PO2 | Phosphorus dioxide | 2 | A1 | 397 | 315 | -82 | 1.260 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 848 | -479 | 1.565 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 837 | -239 | 1.285 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 573 | 220 | 0.616 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 455 | -154 | 1.338 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 300 | -61 | 1.202 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 387 | -80 | 1.208 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 465 | -129 | 1.277 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 480 | -101 | 1.209 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 204 | -77 | 1.378 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 536 | -144 | 1.270 |
| H2S2 | HSSH | 3 | A | 515 | 428 | -87 | 1.203 |
| H2S2 | HSSH | 4 | A | 417 | 339 | -78 | 1.231 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 457 | -94 | 1.205 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 226 | -110 | 1.484 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1109 | -308 | 1.278 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 345 | -127 | 1.370 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 327 | -155 | 1.476 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 688 | -185 | 1.268 |
| AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 370 | -80 | 1.217 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 294 | -454 | 2.542 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 153 | -48 | 1.311 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 432 | -90 | 1.208 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 393 | -88 | 1.225 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1619 | -556 | 1.343 |
| SO | Sulfur monoxide | 1 | Σ | 1151 | 946 | -205 | 1.216 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1077 | -283 | 1.263 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 434 | -102 | 1.235 |
| H3O+ | hydronium | 2 | A1 | 954 | 610 | -345 | 1.566 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 486 | -146 | 1.300 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 1165 | -240 | 1.206 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 213 | -61 | 1.286 |
| SCl | sulfur monochloride | 1 | Σ | 575 | 463 | -111 | 1.240 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 189 | -187 | 1.986 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 308 | -272 | 1.883 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 292 | -76 | 1.260 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 604 | -122 | 1.202 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 850 | -203 | 1.239 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 219 | -195 | 1.891 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 102 | -99 | 1.966 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 381 | -89 | 1.233 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 893 | -273 | 1.306 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 282 | -98 | 1.345 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 530 | -149 | 1.281 |
| OBrO | OBrO | 2 | A1 | 312 | 247 | -66 | 1.266 |
| OBrO | OBrO | 3 | B2 | 849 | 642 | -206 | 1.322 |
| OBrO | OBrO | 1 | A1 | 799 | 636 | -164 | 1.257 |
| GeH2 | germylene | 2 | A1 | 916 | 1787 | 871 | 0.513 |
| GeH2 | germylene | 1 | A1 | 1856 | 910 | -946 | 2.040 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 75 | 24 | 0.682 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 622 | 307 | 0.507 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 54 | -14 | 1.262 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 524 | -108 | 1.207 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 228 | -60 | 1.263 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 784 | -200 | 1.255 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 194 | -46 | 1.239 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 533 | -199 | 1.372 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 647 | -169 | 1.261 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 139 | -35 | 1.252 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 714 | -177 | 1.248 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 839 | -366 | 1.436 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 262 | -146 | 1.556 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 409 | -177 | 1.434 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 223 | -139 | 1.625 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 368 | -113 | 1.308 |
| C3 | carbon trimer | 3 | Πu | 63 | 199 | 135 | 0.319 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 520 | -142 | 1.272 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 151 | -42 | 1.276 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 80 | -82 | 2.029 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 217 | -57 | 1.260 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 530 | -232 | 1.439 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3105 | -634 | 1.204 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 475 | -98 | 1.207 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 757 | -308 | 1.407 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 374 | -158 | 1.423 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 376 | -99 | 1.263 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 216 | -49 | 1.230 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 443 | -134 | 1.303 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 594 | -131 | 1.221 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 471 | -107 | 1.227 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 54 | -21 | 1.393 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 120 | -134 | 2.114 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3448 | 848 | 0.754 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 261 | -67 | 1.258 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 671 | -144 | 1.214 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 422 | -87 | 1.206 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 809 | -180 | 1.222 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 281 | -217 | 1.775 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 968 | -423 | 1.437 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 337 | -193 | 1.575 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 165 | -68 | 1.410 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -372 | -783 | -1.104 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 414 | -161 | 1.387 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 356 | -164 | 1.461 |
| HN3 | hydrogen azide | 6 | A" | 607 | 506 | -101 | 1.200 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 351 | -136 | 1.386 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 247 | -97 | 1.391 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 277 | -76 | 1.274 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 398 | -179 | 1.448 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 126 | -92 | 1.726 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 169 | -113 | 1.669 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 239 | -149 | 1.625 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 982 | -452 | 1.460 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1016 | -306 | 1.301 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 241 | -92 | 1.382 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 135 | -52 | 1.382 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 678 | -150 | 1.221 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 812 | -167 | 1.206 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 359 | -91 | 1.252 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 175 | 62 | 0.646 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 541 | -115 | 1.213 |
| C5H12 | Pentane | 23 | A2 | 131 | 105 | -26 | 1.242 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 78 | -39 | 1.505 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 366 | 132 | 0.639 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 663 | -998 | 2.505 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 383 | -150 | 1.391 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 91 | -137 | 2.509 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 196 | -70 | 1.358 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 458 | -132 | 1.288 |
| HPO | HPO | 2 | A' | 1188 | 972 | -216 | 1.222 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 1024 | -209 | 1.204 |
| BCl | boron monochloride | 1 | Σ | 840 | 680 | -160 | 1.236 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 542 | -235 | 1.434 |
| CH3SCH3 | Dimethyl sulfide | 7 | A1 | 282 | 234 | -48 | 1.203 |