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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
HF/aug-cc-pVTZ
Calculated values were scaled by 0.9104.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 694 | 212 | 0.694 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 386 | 145 | 0.625 |
| SiN | Silicon nitride | 1 | Σ | 1151 | 858 | -293 | 1.342 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 923 | -316 | 1.343 |
| H3O+ | hydronium | 2 | A1 | 954 | 769 | -185 | 1.240 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 5 | -371 | 71.669 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 700 | 286 | 0.591 |
| GeH2 | germylene | 1 | A1 | 1856 | 924 | -932 | 2.009 |
| NH2CN | cyanamide | 5 | A' | 408 | 616 | 208 | 0.662 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 583 | -162 | 1.279 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 359 | -153 | 1.425 |
| C3H6O2 | 1,3-Dioxolane | 10 | A | 1030 | 1431 | 401 | 0.720 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 215 | 71 | 0.670 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 363 | -93 | 1.256 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 249 | -112 | 1.447 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 236 | -50 | 1.214 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 74 | -63 | 1.864 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 38 | -39 | 2.004 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 216 | -46 | 1.211 |
| CHONH2 | formamide | 12 | A" | 289 | 185 | -104 | 1.560 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 50 | -112 | 3.246 |
| C3H6O | Oxetane | 18 | B1 | 90 | 73 | -17 | 1.238 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 256 | -95 | 1.373 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2859 | 1498 | 0.476 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1256 | 598 | 0.524 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 462 | 144 | 0.688 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 721 | 269 | 0.626 |
| N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 630 | 216 | 0.657 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 491 | -248 | 1.506 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 484 | -110 | 1.227 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 78 | -32 | 1.412 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 87 | -21 | 1.245 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 434 | 232 | 0.464 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 127 | -44 | 1.346 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 428 | -100 | 1.233 |
| C2H | Ethynyl radical | 3 | Π | 372 | 556 | 185 | 0.668 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 857 | -279 | 1.325 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 122 | -142 | 2.166 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 435 | -119 | 1.273 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 139 | -115 | 1.829 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 719 | -260 | 1.362 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 13 | -566 | 44.703 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1092 | -351 | 1.321 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2894 | 1385 | 0.521 |
| C3H6O2 | 1,3-Dioxolane | 9 | A | 1087 | 1497 | 410 | 0.726 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 206 | 77 | 0.627 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 859 | 309 | 0.640 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 142 | -32 | 1.228 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 91 | -267 | 3.946 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 193 | -40 | 1.209 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 271 | -99 | 1.366 |
| N2O4 | Dinitrogen tetroxide | 4 | Au | 82 | 61 | -21 | 1.354 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 131 | -109 | 1.827 |
| C6H4 | Benzyne | 24 | B2 | 472 | 294 | -178 | 1.604 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3479 | 879 | 0.747 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 267 | -61 | 1.228 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 636 | -179 | 1.281 |
| C3H6O | Oxetane | 12 | A2 | 986 | 812 | -174 | 1.214 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 175 | -89 | 1.508 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 526 | -231 | 1.438 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.664 |
| C5H12 | Pentane | 23 | A2 | 131 | 103 | -28 | 1.276 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 210 | -47 | 1.224 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.650 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 946 | -249 | 1.263 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 413 | 148 | 0.641 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 324 | 119 | 0.633 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 109 | 46 | 0.578 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 844 | -375 | 1.444 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1750 | -425 | 1.243 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 734 | -466 | 1.635 |
| HCNO | fulminic acid | 5 | Π | 224 | 551 | 327 | 0.407 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.290 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 93 | -24 | 1.252 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2869 | 1389 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 12 | A | 939 | 1348 | 409 | 0.696 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 576 | -116 | 1.200 |
| CH3 | Methyl radical | 2 | A2" | 606 | 378 | -228 | 1.604 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 363 | 129 | 0.645 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 141 | -118 | 1.837 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 338 | 198 | 0.414 |