|
|
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/6-311+G(3df,2p)
Calculated values were scaled by 0.9086.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 215 | 71 | 0.671 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 362 | -94 | 1.260 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 249 | -112 | 1.450 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 390 | 149 | 0.618 |
| SiN | Silicon nitride | 1 | Σ | 1151 | 893 | -258 | 1.289 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 496 | 173 | 0.652 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 936 | -304 | 1.325 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 11 | -365 | 33.851 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 706 | 293 | 0.586 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 458 | 172 | 0.624 |
| C3H6O2 | 1,3-Dioxolane | 10 | A | 1030 | 1430 | 400 | 0.720 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 39 | -38 | 1.987 |
| CHONH2 | formamide | 12 | A" | 289 | 195 | -94 | 1.481 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 235 | -51 | 1.220 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 73 | -64 | 1.885 |
| NH2CN | cyanamide | 5 | A' | 408 | 609 | 201 | 0.670 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 583 | -162 | 1.278 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 79 | -31 | 1.400 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 435 | -119 | 1.275 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 255 | -96 | 1.375 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2852 | 1491 | 0.477 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1255 | 597 | 0.524 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 128 | -43 | 1.333 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 426 | -102 | 1.239 |
| C2H | Ethynyl radical | 3 | Π | 372 | 556 | 185 | 0.668 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 855 | -281 | 1.329 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 133 | -131 | 1.990 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 488 | 155 | 0.682 |
| N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 636 | 222 | 0.651 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 499 | -240 | 1.482 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 439 | 237 | 0.459 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 144 | -110 | 1.769 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 49 | -113 | 3.317 |
| C3H6O | Oxetane | 18 | B1 | 90 | 74 | -16 | 1.212 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 271 | -99 | 1.366 |
| N2O4 | Dinitrogen tetroxide | 4 | Au | 82 | 56 | -26 | 1.461 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 714 | -265 | 1.371 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 28 | -551 | 20.608 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1111 | -332 | 1.298 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 205 | 76 | 0.628 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 142 | -32 | 1.226 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 90 | -268 | 3.965 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 172 | -92 | 1.535 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2887 | 1378 | 0.523 |
| C3H6O2 | 1,3-Dioxolane | 9 | A | 1087 | 1495 | 408 | 0.727 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 501 | 231 | 0.539 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.661 |
| C5H12 | Pentane | 23 | A2 | 131 | 101 | -30 | 1.292 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 210 | -47 | 1.226 |
| 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 | 638 | -177 | 1.277 |
| C3H6O | Oxetane | 12 | A2 | 986 | 811 | -175 | 1.216 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.649 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 944 | -251 | 1.266 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 45 | -75 | 2.660 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 417 | 152 | 0.636 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 327 | 122 | 0.626 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 115 | 52 | 0.550 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 860 | -358 | 1.416 |
| CH3 | Methyl radical | 2 | A2" | 606 | 374 | -232 | 1.621 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 100 | -231 | 3.317 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 97 | -20 | 1.205 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2862 | 1382 | 0.517 |
| C3H6O2 | 1,3-Dioxolane | 12 | A | 939 | 1347 | 408 | 0.697 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 575 | -117 | 1.203 |
| C2H3NO3 | Oxamic acid | 1 | A' | 3340 | 3741 | 401 | 0.893 |
| HCNO | fulminic acid | 5 | Π | 224 | 552 | 327 | 0.406 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 143 | -116 | 1.808 |
| CH3COCH2CH3 | 2-Butanone | 33 | A" | 87 | 17 | -70 | 5.047 |