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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/cc-pV(T+d)Z
Calculated values were scaled by 0.9103.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.648 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 163 | -96 | 1.590 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 287 | 87 | 0.697 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 39 | -38 | 1.970 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 948 | -247 | 1.260 |
| CHONH2 | formamide | 12 | A" | 289 | 144 | -145 | 2.009 |
| CH3NO2 | Methane, nitro- | 8 | A' | 657 | 954 | 297 | 0.689 |
| CH3NO2 | Methane, nitro- | 11 | A" | 1583 | 3015 | 1432 | 0.525 |
| CH3COCH2CH3 | 2-Butanone | 33 | A" | 87 | 22 | -65 | 3.982 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 83 | -27 | 1.330 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.674 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 436 | -118 | 1.271 |
| C5H12 | Pentane | 23 | A2 | 131 | 102 | -29 | 1.283 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 235 | -51 | 1.215 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 72 | -65 | 1.914 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 209 | -48 | 1.231 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 138 | -116 | 1.835 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 586 | -159 | 1.271 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 268 | -60 | 1.225 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 640 | -175 | 1.273 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 49 | -113 | 3.294 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3481 | 881 | 0.747 |
| C3H6O | Oxetane | 12 | A2 | 986 | 813 | -173 | 1.212 |
| HCNO | fulminic acid | 5 | Π | 224 | 545 | 321 | 0.411 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.287 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 174 | -90 | 1.514 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 256 | -95 | 1.372 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 97 | -20 | 1.212 |
| C3H6O2 | 1,3-Dioxolane | 10 | A | 1030 | 1435 | 405 | 0.718 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2867 | 1387 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 12 | A | 939 | 1348 | 409 | 0.696 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2892 | 1383 | 0.522 |
| C3H6O2 | 1,3-Dioxolane | 9 | A | 1087 | 1498 | 411 | 0.726 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2856 | 1495 | 0.477 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1256 | 598 | 0.524 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 460 | 190 | 0.587 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 576 | -116 | 1.202 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 215 | 71 | 0.670 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 128 | -43 | 1.337 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 363 | -93 | 1.255 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 204 | 75 | 0.631 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 250 | -111 | 1.446 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 424 | -104 | 1.247 |
| C2H | Ethynyl radical | 3 | Π | 372 | 552 | 181 | 0.673 |
| CH3 | Methyl radical | 2 | A2" | 606 | 366 | -241 | 1.659 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 273 | -97 | 1.356 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 329 | 124 | 0.623 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 111 | 48 | 0.566 |
| N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 633 | 219 | 0.654 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 393 | 152 | 0.613 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 855 | -364 | 1.426 |
| SiN | Silicon nitride | 1 | Σ | 1151 | 880 | -271 | 1.308 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 147 | -41 | 1.280 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 928 | -311 | 1.335 |
| H3O+ | hydronium | 2 | A1 | 954 | 757 | -197 | 1.260 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 728 | -251 | 1.345 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 710 | 296 | 0.583 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 438 | 236 | 0.460 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1094 | -349 | 1.319 |