|
|
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-pVTZ
Calculated values were scaled by 0.9101.
| 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 | 1.591 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 287 | 87 | 0.697 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 39 | -38 | 1.971 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 215 | -47 | 1.219 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 948 | -247 | 1.261 |
| 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 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 339 | 199 | 0.413 |
| CH3COCH2CH3 | 2-Butanone | 33 | A" | 87 | 22 | -65 | 3.983 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 83 | -27 | 1.331 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 89 | -19 | 1.218 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.675 |
| 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 | 1.216 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 72 | -65 | 1.915 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 209 | -48 | 1.232 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 138 | -116 | 1.836 |
| NH2CN | cyanamide | 5 | A' | 408 | 621 | 213 | 0.657 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 130 | -110 | 1.849 |
| C6H4 | Benzyne | 24 | B2 | 472 | 294 | -178 | 1.606 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 586 | -159 | 1.272 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 268 | -60 | 1.225 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 640 | -175 | 1.274 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 49 | -113 | 3.295 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3481 | 881 | 0.747 |
| C3H6O | Oxetane | 12 | A2 | 986 | 813 | -173 | 1.213 |
| HCNO | fulminic acid | 5 | Π | 224 | 545 | 320 | 0.412 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.288 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 174 | -90 | 1.515 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 256 | -95 | 1.372 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 359 | -153 | 1.425 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 527 | -230 | 1.437 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 94 | -23 | 1.243 |
| C3H6O2 | 1,3-Dioxolane | 10 | A | 1030 | 1435 | 405 | 0.718 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2866 | 1386 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 12 | A | 939 | 1348 | 409 | 0.697 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2891 | 1382 | 0.522 |
| C3H6O2 | 1,3-Dioxolane | 9 | A | 1087 | 1497 | 410 | 0.726 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2855 | 1494 | 0.477 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1256 | 598 | 0.524 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 460 | 190 | 0.588 |
| 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 | -105 | 1.247 |
| C2H | Ethynyl radical | 3 | Π | 372 | 552 | 180 | 0.673 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 856 | 307 | 0.642 |
| CH3 | Methyl radical | 2 | A2" | 606 | 365 | -241 | 1.659 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 461 | 143 | 0.689 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 192 | -41 | 1.212 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 721 | 269 | 0.627 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 272 | -98 | 1.359 |
| 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 | 0.655 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 393 | 152 | 0.613 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 844 | -375 | 1.444 |
| SiN | Silicon nitride | 1 | Σ | 1151 | 854 | -297 | 1.348 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 147 | -41 | 1.280 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 491 | -248 | 1.505 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 924 | -315 | 1.341 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 492 | -102 | 1.207 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1715 | -460 | 1.268 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 906 | -454 | 1.501 |
| H3O+ | hydronium | 2 | A1 | 954 | 757 | -197 | 1.261 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 724 | -256 | 1.353 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 696 | 283 | 0.594 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 433 | 231 | 0.465 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1092 | -351 | 1.321 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 736 | -464 | 1.630 |
| GeH2 | germylene | 1 | A1 | 1856 | 924 | -932 | 2.008 |