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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
PM3
Calculated values were scaled by 0.974.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 124 | -62 | 1.501 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 288 | 144 | 0.501 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 337 | -119 | 1.352 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 141 | -53 | 1.375 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 42 | A" | 242 | 192 | -50 | 1.262 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 192 | -51 | 1.269 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 218 | -143 | 1.654 |
| CH2+ | methylene cation | 2 | A1 | 968 | 773 | -196 | 1.253 |
| C4H9N | Cyclobutylamine | 36 | A" | 240 | 126 | -114 | 1.904 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 202 | -145 | 1.716 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 345 | -204 | 1.589 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 407 | -182 | 1.448 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 283 | -122 | 1.433 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 242 | -137 | 1.565 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 908 | -249 | 1.275 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 403 | -155 | 1.385 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 144 | -50 | 1.349 |
| AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 165 | -132 | 1.802 |
| SiCl4 | Silane, tetrachloro- | 3 | T2 | 621 | 377 | -244 | 1.646 |
| P2 | Phosphorus diatomic | 1 | Σg | 781 | 541 | -240 | 1.443 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 207 | -129 | 1.620 |
| AlF2Cl | Aluminum chloride difluoride | 4 | B1 | 260 | 174 | -86 | 1.494 |
| PH- | phosphorus monohydride anion | 1 | Σ | 2230 | 1602 | -628 | 1.392 |
| AlH+ | aluminum monohydride cation | 1 | Σ | 1620 | 947 | -673 | 1.711 |
| Si2H6 | disilane | 9 | Eg | 625 | 517 | -108 | 1.209 |
| C2H3 | vinyl | 7 | A' | 674 | 462 | -212 | 1.457 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 873 | -489 | 1.561 |
| AlCl3 | Aluminum trichloride | 4 | E' | 150 | 113 | -37 | 1.327 |
| SiO2 | silicon dioxide | 2 | Σu | 1416 | 1094 | -323 | 1.295 |
| O2 | Oxygen diatomic | 1 | Σg | 1580 | 2047 | 467 | 0.772 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 626 | -197 | 1.315 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 375 | -176 | 1.470 |
| FNO3 | Fluorine nitrate | 5 | A' | 633 | 517 | -116 | 1.226 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 212 | -91 | 1.427 |
| FNO3 | Fluorine nitrate | 9 | A" | 152 | 80 | -72 | 1.903 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 298 | -63 | 1.212 |
| AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 307 | -143 | 1.464 |
| PH+ | phosphorus monohydride cation | 1 | Σ | 2300 | 1719 | -581 | 1.338 |
| CSe | Carbon monoselenide | 1 | Σ | 1035 | 667 | -368 | 1.553 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 745 | 331 | 0.556 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 458 | 172 | 0.624 |
| CH2SiH2 | silaethylene | 2 | A1 | 2219 | 1843 | -376 | 1.204 |
| CH2SiH2 | silaethylene | 10 | B2 | 2239 | 1837 | -402 | 1.219 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 454 | -203 | 1.446 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 56 | -21 | 1.386 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 25 | -237 | 10.609 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 137 | -77 | 1.567 |
| CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 702 | -200 | 1.285 |
| C5H8 | 1,3-Butadiene, 2-methyl- | 22 | A' | 196 | 304 | 108 | 0.645 |
| C6H5NO2 | Nitrobenzene | 15 | A2 | 838 | 21 | -817 | 39.145 |
| C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 149 | -526 | 4.516 |
| C6H5NO2 | Nitrobenzene | 25 | B2 | 3080 | 1841 | -1239 | 1.673 |
| C6H5NO2 | Nitrobenzene | 32 | B2 | 1162 | 597 | -565 | 1.945 |
| C6H5CHO | benzaldehyde | 36 | A" | 111 | 56 | -55 | 1.994 |
| CH2CHCHCH2 | 1,3-Butadiene | 13 | Au | 162 | 75 | -87 | 2.169 |
| CH3OCHO | methyl formate | 11 | A' | 767 | 632 | -135 | 1.213 |
| NH2CN | cyanamide | 5 | A' | 408 | 1014 | 606 | 0.403 |
| CH3PH2 | Methyl phosphine | 3 | A' | 2297 | 1538 | -759 | 1.493 |
| CH3PH2 | Methyl phosphine | 15 | A" | 207 | 136 | -71 | 1.521 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 749 | -456 | 1.609 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 297 | -65 | 1.220 |
| SiHCl3 | Trichlorosilane | 4 | E | 811 | 658 | -153 | 1.232 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 68 | -32 | 1.461 |
| C3 | carbon trimer | 3 | Πu | 63 | 385 | 322 | 0.165 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 1021 | -307 | 1.300 |
| PO2 | Phosphorus dioxide | 2 | A1 | 397 | 318 | -79 | 1.249 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 488 | 165 | 0.662 |
| C4 | Carbon tetramer | 5 | Πu | 160 | 269 | 109 | 0.595 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 361 | -149 | 1.412 |
| PH2 | Phosphino radical | 2 | A1 | 1102 | 911 | -191 | 1.209 |
| PH | phosphorus monohydride | 1 | Σ | 2364 | 1567 | -797 | 1.509 |
| HNO | Nitrosyl hydride | 1 | A' | 2684 | 3351 | 667 | 0.801 |
| MgH | magnesium monohydride | 1 | Σ | 1493 | 2012 | 519 | 0.742 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 455 | 404 | 0.112 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 518 | 203 | 0.608 |
| C2H4O | Ethylene oxide | 7 | A2 | 1300 | 1041 | -259 | 1.249 |
| C3H4N2 | 1H-Imidazole | 20 | A" | 621 | 512 | -109 | 1.213 |
| C5H12 | Propane, 2,2-dimethyl- | 4 | A2 | 198 | 139 | -59 | 1.422 |
| CF2O | Carbonic difluoride | 3 | A1 | 584 | 440 | -144 | 1.326 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 987 | -241 | 1.244 |
| CH3F | Methyl fluoride | 6 | E | 1182 | 982 | -200 | 1.204 |
| C3H8O2S | (Methylsulphonyl)ethane | 28 | ?a | 519 | 418 | -101 | 1.243 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 622 | -136 | 1.219 |
| CH3NO3 | Methyl nitrate | 11 | A' | 578 | 319 | -259 | 1.813 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 197 | -43 | 1.216 |
| C2H5NO3 | Nitric acid, ethyl ester | 27 | A" | 112 | 46 | -66 | 2.454 |
| C2H5NO3 | Nitric acid, ethyl ester | 13 | A' | 851 | 598 | -253 | 1.422 |
| C2H5NO3 | Nitric acid, ethyl ester | 15 | A' | 566 | 416 | -150 | 1.360 |
| C4N2 | 2-Butynedinitrile | 9 | Πu | 107 | 170 | 63 | 0.629 |
| CH2 | Methylene | 2 | A1 | 963 | 697 | -267 | 1.383 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 141 | -47 | 1.334 |
| SiH2Cl2 | dichlorosilane | 7 | B1 | 602 | 475 | -127 | 1.267 |
| H2CO+ | formaldehyde cation | 6 | B2 | 824 | 600 | -224 | 1.373 |
| C3H4O2 | β–Propiolactone | 13 | A' | 513 | 404 | -109 | 1.269 |
| C3H8 | Propane | 20 | B1 | 268 | 195 | -73 | 1.373 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 148 | -128 | 1.865 |
| CH3CHClCH3 | Propane, 2-chloro- | 15 | A' | 253 | 164 | -89 | 1.545 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 72 | -94 | 2.293 |
| CHF2Cl | difluorochloromethane | 4 | A' | 812 | 658 | -154 | 1.234 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 26 | A | 203 | 164 | -39 | 1.235 |
| C3H2N2 | Malononitrile | 7 | A2 | 1220 | 996 | -224 | 1.225 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 119 | 54 | 0.548 |
| C4H9N | Pyrrolidine | 19 | A' | 299 | 143 | -156 | 2.093 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 181 | -107 | 1.593 |
| C4H8O2 | 1,4-Dioxane | 10 | Ag | 424 | 332 | -92 | 1.279 |
| C4H8O2 | 1,4-Dioxane | 5 | Ag | 1305 | 1087 | -218 | 1.201 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 86 | -24 | 1.281 |
| C3H4N2 | 1H-Pyrazole | 19 | A" | 674 | 553 | -121 | 1.219 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 753 | -312 | 1.413 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 528 | 211 | 0.601 |
| HN3 | hydrogen azide | 5 | A' | 534 | 425 | -109 | 1.256 |
| H2Se+ | Hydrogen selenide cation | 1 | A1 | 2267 | 1692 | -575 | 1.340 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 303 | -86 | 1.282 |
| PH3 | Phosphine | 3 | E | 2328 | 1564 | -764 | 1.488 |
| SiHCl3 | Trichlorosilane | 1 | A1 | 2261 | 1792 | -469 | 1.262 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 165 | -43 | 1.264 |
| LiO | lithium oxide | 1 | Σ | 815 | 275 | -540 | 2.963 |
| H2S2 | HSSH | 1 | A | 2556 | 1581 | -975 | 1.617 |
| H2S2 | HSSH | 5 | B | 2559 | 1583 | -975 | 1.616 |
| NH+ | imidogen cation | 1 | Σ | 2922 | 3441 | 519 | 0.849 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 388 | -194 | 1.500 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 816 | -350 | 1.429 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 298 | -82 | 1.276 |
| HCOOH | Formic acid | 7 | A' | 625 | 475 | -150 | 1.315 |
| CH3CH2NH2 | Ethylamine | 24 | A" | 218 | 170 | -48 | 1.281 |
| N(CH3)3 | Trimethylamine | 22 | E | 281 | 155 | -126 | 1.810 |
| C3H6O | 2-Propen-1-ol | 23 | A | 277 | 152 | -125 | 1.823 |
| C6H5Cl | chlorobenzene | 20 | B1 | 198 | 158 | -40 | 1.252 |
| C5H11N | Piperidine | 45 | A" | 254 | 195 | -59 | 1.305 |
| CH3NHCH3 | Dimethylamine | 13 | A' | 230 | 179 | -51 | 1.285 |
| C3H3NO | Oxazole | 18 | A" | 607 | 493 | -114 | 1.231 |
| C2H3N3 | 1H-1,2,4-Triazole | 17 | A" | 660 | 535 | -125 | 1.233 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 96 | -38 | 1.395 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 290 | -61 | 1.211 |
| CH3ONO | Methyl nitrite | 8 | A' | 838 | 644 | -194 | 1.301 |
| C2H | Ethynyl radical | 3 | Π | 372 | 672 | 300 | 0.553 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 627 | -146 | 1.233 |
| HCO | Formyl radical | 1 | A' | 2434 | 2847 | 412 | 0.855 |
| HCO | Formyl radical | 3 | A' | 1081 | 899 | -182 | 1.202 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 3574 | 461 | 0.871 |
| CHOCHCHCH3 | 2-Butenal | 25 | A" | 295 | 228 | -67 | 1.295 |
| CHOCHCHCH3 | 2-Butenal | 27 | A" | 122 | 68 | -54 | 1.794 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 278 | -94 | 1.338 |
| SeO2 | Selenium dioxide | 3 | B2 | 966 | 672 | -294 | 1.437 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 1014 | -301 | 1.297 |
| NH3 | Ammonia | 2 | A1 | 950 | 1362 | 412 | 0.698 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 885 | -251 | 1.284 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 405 | -143 | 1.353 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 330 | -176 | 1.534 |
| HNO3 | Nitric acid | 6 | A' | 647 | 488 | -159 | 1.326 |
| H2O+ | water cation | 1 | A1 | 3213 | 3669 | 456 | 0.876 |
| H2Se | Hydrogen selenide | 3 | B2 | 2358 | 1569 | -789 | 1.503 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 185 | -59 | 1.321 |
| O3 | Ozone | 1 | A1 | 1110 | 1551 | 441 | 0.716 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 687 | -157 | 1.229 |
| SeO | Selenium monoxide | 1 | Σ | 915 | 683 | -232 | 1.339 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1002 | -415 | 1.414 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 310 | -162 | 1.523 |
| F3PO | Phosphoryl fluoride | 4 | E | 991 | 780 | -211 | 1.271 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 324 | -158 | 1.488 |
| D2S | Hydrogen sulfide-d2 | 1 | A1 | 1896 | 1269 | -627 | 1.494 |
| NH2+ | Amino cation | 1 | A1 | 3044 | 3491 | 447 | 0.872 |
| AlF2Cl | Aluminum chloride difluoride | 2 | A1 | 500 | 372 | -128 | 1.345 |
| AlH2 | aluminum dihydride | 2 | A1 | 760 | 1101 | 341 | 0.690 |
| AlH2 | aluminum dihydride | 3 | B2 | 1807 | 1261 | -545 | 1.432 |
| C4H6O | Cyclobutanone | 20 | B1 | 63 | 168 | 105 | 0.375 |
| LiOH | lithium hydroxide | 2 | Σ | 871 | 273 | -597 | 3.184 |
| Si2H6 | disilane | 6 | A2u | 844 | 686 | -157 | 1.229 |
| OCSe | Carbonyl selenide | 2 | Σ | 644 | 435 | -209 | 1.479 |
| C3H5 | Allyl radical | 12 | B1 | 518 | 431 | -87 | 1.201 |
| CF3 | Trifluoromethyl radical | 2 | A1 | 701 | 572 | -129 | 1.226 |
| CF3 | Trifluoromethyl radical | 4 | E | 509 | 419 | -90 | 1.215 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 901 | -235 | 1.261 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 125 | -139 | 2.114 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 36 | B2 | 243 | 383 | 140 | 0.634 |
| H2CO+ | formaldehyde cation | 3 | A1 | 1210 | 887 | -323 | 1.365 |
| CH3CH2Cl | Ethyl chloride | 18 | A" | 251 | 160 | -91 | 1.566 |
| CH3CH2SH | ethanethiol | 4 | A' | 2580 | 1675 | -905 | 1.540 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 458 | -119 | 1.260 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 55 | -20 | 1.355 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 19 | A' | 212 | 171 | -41 | 1.239 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 25 | A | 250 | 199 | -51 | 1.254 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 35 | -75 | 3.139 |
| CH3COOCH3 | methyl acetate | 22 | A" | 1187 | 988 | -199 | 1.201 |
| C4H5N | Pyrrole | 15 | B1 | 621 | 508 | -113 | 1.222 |
| C4H4S | Thiophene | 14 | B1 | 452 | 373 | -79 | 1.210 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 111 | -143 | 2.291 |
| C3H3NO | Isoxazole | 17 | A" | 632 | 526 | -106 | 1.202 |
| C4H4N2 | Pyrazine | 21 | B3g | 1346 | 1103 | -243 | 1.220 |
| C2H5F | fluoroethane | 18 | A" | 243 | 167 | -76 | 1.459 |
| CF2O | Carbonic difluoride | 4 | B1 | 774 | 622 | -152 | 1.245 |
| C3H6O | Oxetane | 18 | B1 | 90 | 230 | 140 | 0.390 |
| C3H6O | Oxetane | 11 | A2 | 1185 | 931 | -254 | 1.272 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.476 |
| C3H8O2S | (Methylsulphonyl)ethane | 24 | ?a | 1060 | 768 | -292 | 1.381 |
| CH3NO3 | Methyl nitrate | 9 | A' | 854 | 593 | -261 | 1.440 |
| C5H6S | Thiophene, 3-methyl- | 28 | A" | 464 | 379 | -85 | 1.223 |
| CH3SSCH3 | Disulfide, dimethyl | 12 | A | 134 | 95 | -39 | 1.405 |
| C2H5NO3 | Nitric acid, ethyl ester | 25 | A" | 203 | 160 | -43 | 1.268 |
| C2H5NO3 | Nitric acid, ethyl ester | 16 | A' | 378 | 275 | -103 | 1.376 |
| C4H6 | Cyclobutene | 10 | A2 | 1276 | 1053 | -223 | 1.212 |
| SiH2Cl2 | dichlorosilane | 8 | B2 | 876 | 714 | -162 | 1.227 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 399 | -119 | 1.298 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 226 | -243 | 2.073 |
| AlCl3 | Aluminum trichloride | 3 | E' | 595 | 378 | -217 | 1.574 |
| MgH2 | magnesium dihydride | 3 | Πu | 440 | 313 | -127 | 1.405 |
| H2S | Hydrogen sulfide | 1 | A1 | 2615 | 1770 | -845 | 1.477 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1066 | -420 | 1.394 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 876 | -274 | 1.312 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 344 | -174 | 1.507 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 226 | -164 | 1.729 |
| FNO3 | Fluorine nitrate | 4 | A' | 804 | 659 | -145 | 1.220 |
| NO2 | Nitrogen dioxide | 2 | A1 | 750 | 555 | -195 | 1.351 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2055 | 437 | 0.787 |
| C5H5- | cylopentadienyl anion | 2 | A1' | 983 | 1404 | 421 | 0.700 |
| AlFCl2 | Aluminum dichloride fluoride | 3 | A1 | 150 | 115 | -35 | 1.304 |
| AlFCl2 | Aluminum dichloride fluoride | 6 | B2 | 200 | 156 | -44 | 1.284 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 420 | 218 | 0.480 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 34 | -59 | 2.753 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 387 | -109 | 1.281 |
| C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 760 | -226 | 1.297 |
| CH3CHO | Acetaldehyde | 15 | A" | 150 | 114 | -36 | 1.314 |
| CFCl3 | Trichloromonofluoromethane | 4 | E | 847 | 676 | -171 | 1.253 |
| CF4 | Carbon tetrafluoride | 2 | E | 435 | 354 | -81 | 1.229 |
| CHClCCl2 | Trichloroethylene | 9 | A' | 178 | 144 | -34 | 1.233 |
| C6H5NO2 | Nitrobenzene | 3 | A1 | 3050 | 1564 | -1486 | 1.950 |
| C6H5NO2 | Nitrobenzene | 10 | A1 | 1002 | 653 | -349 | 1.534 |
| C6H5NO2 | Nitrobenzene | 20 | B1 | 791 | 597 | -194 | 1.325 |
| CH2CHCHO | Acrolein | 18 | A" | 157 | 75 | -82 | 2.104 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 76 | -117 | 2.539 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 227 | 166 | 0.269 |
| SF6 | Sulfur Hexafluoride | 3 | T1u | 948 | 759 | -188 | 1.248 |
| SeO2 | Selenium dioxide | 1 | A1 | 922 | 636 | -286 | 1.451 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 307 | -115 | 1.375 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1092 | -360 | 1.329 |
| HNO3 | Nitric acid | 7 | A' | 579 | 380 | -199 | 1.522 |
| H2S+ | Hydrogen sulfide cation | 1 | A1 | 2496 | 1694 | -802 | 1.473 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 157 | -45 | 1.284 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 269 | -155 | 1.578 |
| SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 102 | -48 | 1.468 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 374 | -177 | 1.474 |
| D2S | Hydrogen sulfide-d2 | 3 | B2 | 1999 | 1269 | -730 | 1.576 |
| AlF2Cl | Aluminum chloride difluoride | 6 | B2 | 200 | 127 | -73 | 1.573 |
| Si2H6 | disilane | 2 | A1g | 909 | 755 | -154 | 1.203 |
| CF2 | Difluoromethylene | 3 | B2 | 1114 | 1528 | 414 | 0.729 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 54 | -304 | 6.580 |
| C5H12S | Propane, 2-methyl-2-(methylthio)- | 27 | A' | 226 | 187 | -39 | 1.208 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 192 | -81 | 1.422 |
| HF+ | hydrogen fluoride cation | 1 | Σ | 2913 | 3374 | 461 | 0.863 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 186 | -66 | 1.353 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 136 | -62 | 1.456 |
| AlH3 | aluminum trihydride | 4 | E' | 783 | 615 | -169 | 1.274 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 396 | -166 | 1.419 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 199 | -67 | 1.334 |
| FNO3 | Fluorine nitrate | 6 | A' | 455 | 340 | -115 | 1.336 |
| MgCl | magnesium monochloride | 1 | Σ | 462 | 877 | 415 | 0.527 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 713 | -300 | 1.420 |
| CCl2O | Phosgene | 5 | B2 | 849 | 618 | -231 | 1.374 |
| CF2Cl2 | difluorodichloromethane | 4 | A1 | 262 | 218 | -44 | 1.201 |
| CHClCCl2 | Trichloroethylene | 12 | A" | 215 | 179 | -36 | 1.201 |
| C6H5NO2 | Nitrobenzene | 11 | A1 | 851 | 397 | -454 | 2.143 |
| C6H5NO2 | Nitrobenzene | 14 | A2 | 975 | 342 | -633 | 2.850 |
| C6H5NO2 | Nitrobenzene | 18 | B1 | 998 | 789 | -209 | 1.265 |
| C6H5NO2 | Nitrobenzene | 26 | B2 | 3080 | 1727 | -1353 | 1.783 |
| C6H5NO2 | Nitrobenzene | 31 | B2 | 1308 | 1087 | -221 | 1.203 |
| C6H5NO2 | Nitrobenzene | 33 | B2 | 1069 | 520 | -549 | 2.055 |
| C6H5CHCH2 | Styrene | 40 | A" | 422 | 351 | -71 | 1.203 |
| C4H4N2 | 1,3-Diazine | 20 | B2 | 1356 | 1101 | -255 | 1.231 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 502 | -112 | 1.224 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | -51 | -99 | -0.936 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 96 | -144 | 2.492 |
| CH3PH2 | Methyl phosphine | 11 | A" | 2312 | 1583 | -729 | 1.460 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 410 | -88 | 1.214 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 1044 | -347 | 1.332 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 391 | -139 | 1.355 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 364 | -156 | 1.430 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 399 | -176 | 1.440 |
| PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 846 | -178 | 1.210 |
| HN3 | hydrogen azide | 6 | A" | 607 | 446 | -161 | 1.362 |
| H2Se+ | Hydrogen selenide cation | 2 | A1 | 1017 | 805 | -212 | 1.263 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 245 | -99 | 1.405 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 326 | -161 | 1.494 |
| LiF | lithium fluoride | 1 | Σ | 911 | 163 | -747 | 5.571 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 148 | -70 | 1.475 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 227 | -55 | 1.241 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 981 | -453 | 1.462 |
| PH3 | Phosphine | 1 | A1 | 2323 | 1507 | -816 | 1.542 |
| N2O | Nitrous oxide | 3 | Π | 589 | 477 | -112 | 1.235 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 177 | -77 | 1.433 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 128 | -59 | 1.461 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1051 | -271 | 1.258 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 270 | -63 | 1.234 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 222 | -77 | 1.344 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 870 | -206 | 1.237 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 225 | -160 | 1.711 |
| H2S2 | HSSH | 4 | A | 417 | 345 | -72 | 1.209 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 377 | -145 | 1.383 |
| BeS | beryllium sulfide | 1 | Σ | 998 | 824 | -174 | 1.211 |
| PH2 | Phosphino radical | 1 | A1 | 2310 | 1531 | -779 | 1.509 |
| HPO | HPO | 1 | A' | 2095 | 1507 | -588 | 1.390 |
| SH | Mercapto radical | 1 | Σ | 2696 | 1703 | -993 | 1.583 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 465 | -167 | 1.359 |
| HNO | Nitrosyl hydride | 2 | A' | 1565 | 1999 | 434 | 0.783 |
| MgF | Magnesium monofluoride | 1 | Σ | 712 | 1228 | 516 | 0.580 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 315 | -155 | 1.492 |
| ZnCH2 | Zinc methylene | 6 | B2 | 544 | 429 | -115 | 1.268 |
| CH3SH | Methanethiol | 3 | A' | 2597 | 1676 | -921 | 1.550 |
| C2H5Br | Ethyl bromide | 18 | A" | 247 | 161 | -86 | 1.535 |
| N(CH3)3 | Trimethylamine | 11 | A2 | 255 | 136 | -119 | 1.876 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 9 | -179 | 20.440 |
| C5H11N | Piperidine | 24 | A' | 404 | 315 | -89 | 1.281 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 494 | -173 | 1.351 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 143 | -114 | 1.792 |
| C3H4N2 | 1H-Imidazole | 19 | A" | 663 | 544 | -119 | 1.218 |
| C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 381 | -158 | 1.415 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 101 | -163 | 2.611 |
| CH3ONO | Methyl nitrite | 3 | A' | 1613 | 2022 | 408 | 0.798 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 436 | 166 | 0.619 |
| C3H6O | Oxetane | 16 | B1 | 1142 | 938 | -204 | 1.217 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 42 | -60 | 2.407 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 402 | -89 | 1.222 |
| C5H8 | 1,2-Butadiene, 3-methyl- | 23 | B1 | 187 | 278 | 91 | 0.673 |
| CH3NO3 | Methyl nitrate | 10 | A' | 657 | 485 | -172 | 1.354 |
| CH3NO3 | Methyl nitrate | 12 | A' | 340 | 250 | -90 | 1.360 |
| C2H5NO3 | Nitric acid, ethyl ester | 14 | A' | 702 | 583 | -119 | 1.205 |
| HCCCN | Cyanoacetylene | 7 | Π | 222 | 318 | 96 | 0.698 |
| CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 37 | A | 215 | 138 | -77 | 1.561 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 797 | 248 | 0.689 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 357 | -170 | 1.476 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 206 | 93 | 0.550 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 894 | -301 | 1.337 |
| C3H8 | Propane | 14 | A2 | 216 | 157 | -59 | 1.375 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 463 | -193 | 1.416 |
| CH3CH(CH3)CH3 | Isobutane | 12 | A2 | 198 | 152 | -46 | 1.302 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 27 | A | 108 | 68 | -40 | 1.587 |
| C5H12 | Pentane | 32 | B1 | 215 | 179 | -36 | 1.201 |
| C5H12 | Pentane | 23 | A2 | 131 | 80 | -51 | 1.647 |
| C3H4N2 | 1H-Pyrazole | 20 | A" | 623 | 518 | -105 | 1.203 |
| CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 455 | -123 | 1.271 |
| C3H3N3 | 1,3,5-Triazine | 4 | A2' | 1278 | 1048 | -230 | 1.220 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | A2 | 225 | 140 | -85 | 1.604 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 779 | -372 | 1.477 |
| AlCl3 | Aluminum trichloride | 1 | A1' | 375 | 269 | -106 | 1.395 |
| MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2053 | 482 | 0.766 |
| H2S | Hydrogen sulfide | 3 | B2 | 2626 | 1765 | -861 | 1.488 |
| AlH3 | aluminum trihydride | 2 | A2" | 698 | 472 | -226 | 1.478 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 938 | -305 | 1.326 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 744 | -152 | 1.205 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 259 | -150 | 1.579 |
| NO- | nitric oxide anion | 1 | Σ | 1363 | 1898 | 535 | 0.718 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 993 | -225 | 1.227 |
| AlFCl2 | Aluminum dichloride fluoride | 4 | B1 | 220 | 173 | -47 | 1.274 |
| AlFCl2 | Aluminum dichloride fluoride | 5 | B2 | 610 | 416 | -194 | 1.467 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 346 | -77 | 1.223 |
| CH3COCH3 | Acetone | 17 | B1 | 125 | 98 | -28 | 1.283 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 971 | -298 | 1.307 |
| CF4 | Carbon tetrafluoride | 4 | T2 | 631 | 506 | -125 | 1.248 |
| C6H5NO2 | Nitrobenzene | 2 | A1 | 3080 | 1739 | -1341 | 1.771 |
| C6H5NO2 | Nitrobenzene | 9 | A1 | 1021 | 815 | -206 | 1.252 |
| C6H5NO2 | Nitrobenzene | 19 | B1 | 936 | 696 | -240 | 1.345 |
| C6H5NO2 | Nitrobenzene | 21 | B1 | 704 | 408 | -296 | 1.726 |
| C6H5NO2 | Nitrobenzene | 29 | B2 | 1460 | 1208 | -252 | 1.209 |
| C6H5NO2 | Nitrobenzene | 34 | B2 | 613 | 233 | -380 | 2.626 |
| CH3OCHO | methyl formate | 17 | A" | 332 | 253 | -79 | 1.313 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 21 | B1 | 196 | 110 | -86 | 1.775 |
| N2H4 | Hydrazine | 7 | A | 377 | 231 | -146 | 1.631 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 922 | -189 | 1.204 |
| CH3OCH2CN | Methoxyacetonitrile | 19 | A" | 1287 | 1025 | -262 | 1.255 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 48 | -65 | 2.371 |
| SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 495 | -147 | 1.297 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 405 | -211 | 1.521 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 343 | -182 | 1.529 |
| CHOCHCHCH3 | 2-Butenal | 26 | A" | 173 | 115 | -58 | 1.499 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 198 | -89 | 1.451 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 746 | -505 | 1.677 |
| HNO2 | Nitrous acid | 6 | A" | 543 | 418 | -125 | 1.298 |
| H2Se | Hydrogen selenide | 1 | A1 | 2345 | 1563 | -782 | 1.500 |
| AlF3 | Aluminum trifluoride | 4 | E' | 263 | 205 | -58 | 1.285 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 152 | -69 | 1.452 |
| O3 | Ozone | 3 | B2 | 1042 | 1558 | 516 | 0.669 |
| SiH3Cl | chlorosilane | 6 | E | 664 | 548 | -116 | 1.212 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 703 | -170 | 1.241 |
| AlF2Cl | Aluminum chloride difluoride | 3 | A1 | 250 | 203 | -47 | 1.233 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 427 | -108 | 1.253 |
| AlH2 | aluminum dihydride | 1 | A1 | 1770 | 3949 | 2179 | 0.448 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 939 | -224 | 1.238 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 30 | -227 | 8.690 |
| Si2H6 | disilane | 4 | A1u | 131 | 76 | -55 | 1.731 |
| C3H5 | Allyl radical | 9 | A2 | 549 | 433 | -116 | 1.268 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 384 | -149 | 1.389 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 71 | -157 | 3.222 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 333 | -166 | 1.501 |
| SiHCl3 | Trichlorosilane | 5 | E | 600 | 370 | -230 | 1.623 |
| SiHCl3 | Trichlorosilane | 6 | E | 176 | 127 | -49 | 1.389 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 190 | -76 | 1.401 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 189 | -72 | 1.381 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 204 | -69 | 1.337 |
| MgS | magnesium sulfide | 1 | Σ | 529 | 964 | 435 | 0.549 |
| C4 | Carbon tetramer | 3 | Σu | 1549 | 2044 | 495 | 0.758 |
| Si2 | Silicon diatomic | 1 | Σg | 511 | 412 | -99 | 1.240 |
| HPO | HPO | 2 | A' | 1188 | 959 | -229 | 1.238 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | Au | 123 | 63 | -60 | 1.967 |
| C5H11N | Piperidine | 25 | A' | 246 | 200 | -46 | 1.233 |
| C3H3NO | Oxazole | 17 | A" | 647 | 535 | -112 | 1.209 |
| C2H3N3 | 1H-1,2,4-Triazole | 16 | A" | 693 | 557 | -136 | 1.245 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 392 | -248 | 1.634 |
| CH2NN | diazomethane | 8 | B2 | 1110 | 912 | -198 | 1.217 |
| C3H6O | Oxetane | 10 | A2 | 1283 | 1035 | -248 | 1.239 |
| HCNO | fulminic acid | 5 | Π | 224 | 488 | 263 | 0.460 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 567 | -154 | 1.272 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 48 | -283 | 6.910 |
| CH3SSCH3 | Disulfide, dimethyl | 24 | B | 134 | 94 | -40 | 1.418 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 89 | -28 | 1.315 |
| C2H5NO3 | Nitric acid, ethyl ester | 24 | A" | 765 | 629 | -136 | 1.217 |
| C2H5NO3 | Nitric acid, ethyl ester | 26 | A" | 120 | 86 | -34 | 1.401 |
| C2H5NO3 | Nitric acid, ethyl ester | 17 | A' | 242 | 194 | -48 | 1.248 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 77 | -31 | 1.401 |
| C3H7N | Cyclopropylamine | 27 | A" | 254 | 109 | -145 | 2.337 |
| SiH2Cl2 | dichlorosilane | 1 | A1 | 2224 | 1831 | -393 | 1.215 |
| SiH2Cl2 | dichlorosilane | 6 | B1 | 2237 | 1815 | -422 | 1.232 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 370 | -220 | 1.593 |
| H2CO | Formaldehyde | 6 | B2 | 1249 | 1027 | -222 | 1.216 |
| C2H6 | Ethane | 4 | A1u | 289 | 218 | -71 | 1.324 |
| CH2F2 | Methane, difluoro- | 5 | A2 | 1262 | 959 | -303 | 1.316 |
| CH2F2 | Methane, difluoro- | 7 | B1 | 1178 | 922 | -257 | 1.278 |
| CS2 | Carbon disulfide | 2 | Σu | 1535 | 1276 | -259 | 1.203 |
| CH3SCH3 | Dimethyl sulfide | 15 | B1 | 182 | 86 | -96 | 2.117 |
| C3H6 | Cyclopropane | 4 | A1" | 1126 | 936 | -190 | 1.203 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 32 | A" | 227 | 154 | -73 | 1.470 |
| CHCCH2CH3 | 1-Butyne | 24 | A" | 213 | 156 | -57 | 1.367 |
| C4H5N | Pyrrole | 16 | B1 | 475 | 338 | -137 | 1.405 |
| C4H4O | Furan | 14 | B1 | 613 | 494 | -119 | 1.240 |
| C3H6O3 | 1,3,5-Trioxane | 20 | E | 307 | 226 | -81 | 1.358 |
| C3H6O3 | 1,3,5-Trioxane | 7 | A1 | 476 | 362 | -114 | 1.314 |
| CH2CHCH3 | Propene | 21 | A" | 174 | 113 | -61 | 1.536 |
| C2Cl4 | Tetrachloroethylene | 9 | B2u | 176 | 127 | -49 | 1.389 |
| C3H4N2 | 1H-Pyrazole | 21 | A" | 516 | 332 | -184 | 1.553 |
| C3H3NO | Isoxazole | 18 | A" | 595 | 484 | -111 | 1.230 |
| CF2O | Carbonic difluoride | 6 | B2 | 626 | 437 | -189 | 1.432 |