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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/6-311G**
Calculated values were scaled by 0.9085.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 171 | 58 | 0.661 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 190 | -68 | 1.360 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 304 | 104 | 0.657 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 215 | -47 | 1.218 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 950 | -245 | 1.258 |
| CHONH2 | formamide | 12 | A" | 289 | 118 | -171 | 2.454 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 338 | 198 | 0.414 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 80 | -30 | 1.383 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 88 | -21 | 1.238 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.681 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 436 | -118 | 1.270 |
| C5H12 | Pentane | 23 | A2 | 131 | 101 | -30 | 1.292 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 72 | -65 | 1.911 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 157 | -36 | 1.230 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 53 | -12 | 1.215 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 237 | -51 | 1.214 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 213 | -44 | 1.208 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 147 | -107 | 1.732 |
| NH2CN | cyanamide | 5 | A' | 408 | 619 | 211 | 0.659 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 120 | -120 | 2.000 |
| C6H4 | Benzyne | 24 | B2 | 472 | 295 | -177 | 1.598 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 583 | -162 | 1.278 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 269 | -59 | 1.218 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 639 | -176 | 1.276 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 51 | -111 | 3.201 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3478 | 878 | 0.748 |
| C3H6O | Oxetane | 12 | A2 | 986 | 817 | -169 | 1.207 |
| HCNO | fulminic acid | 5 | Π | 224 | 553 | 329 | 0.405 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 99 | -232 | 3.331 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.470 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 167 | -97 | 1.578 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 256 | -95 | 1.372 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 359 | -153 | 1.428 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 522 | -235 | 1.449 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 91 | -26 | 1.281 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2871 | 1391 | 0.515 |
| C3H6O2 | 1,3-Dioxolane | 12 | A | 939 | 1341 | 402 | 0.700 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2899 | 1390 | 0.521 |
| C3H6O2 | 1,3-Dioxolane | 9 | A | 1087 | 1494 | 407 | 0.728 |
| C3H6O2 | 1,3-Dioxolane | 10 | A | 1030 | 1433 | 403 | 0.719 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2861 | 1500 | 0.476 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1258 | 600 | 0.523 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 471 | 201 | 0.573 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 303 | -156 | 1.517 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 200 | 71 | 0.647 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 247 | -114 | 1.462 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 428 | -100 | 1.234 |
| C2H | Ethynyl radical | 3 | Π | 372 | 543 | 171 | 0.685 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 852 | 302 | 0.645 |
| CH3 | Methyl radical | 2 | A2" | 606 | 342 | -265 | 1.774 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 376 | 142 | 0.622 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 727 | 245 | 0.663 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 90 | -268 | 3.977 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 855 | -281 | 1.329 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 129 | -135 | 2.043 |
| ClNO | Nitrosyl chloride | 3 | A' | 332 | 257 | -74 | 1.289 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 192 | -41 | 1.212 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 34 | -86 | 3.489 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 278 | -112 | 1.403 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 269 | -101 | 1.377 |
| N2O4 | Dinitrogen tetroxide | 4 | Au | 82 | 64 | -18 | 1.283 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 421 | 156 | 0.629 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 336 | 131 | 0.611 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 115 | 52 | 0.547 |
| N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 624 | 210 | 0.663 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 403 | 162 | 0.598 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 816 | -403 | 1.493 |
| SiN | Silicon nitride | 1 | Σ | 1151 | 842 | -309 | 1.367 |
| C3 | carbon trimer | 3 | Πu | 63 | 115 | 51 | 0.552 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 594 | 241 | 0.594 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 404 | -205 | 1.509 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 175 | -89 | 1.510 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 477 | -262 | 1.549 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 931 | -309 | 1.332 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 408 | -186 | 1.457 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1537 | -405 | 1.263 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1733 | -442 | 1.255 |
| H3O+ | hydronium | 2 | A1 | 954 | 734 | -221 | 1.301 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1087 | -520 | 1.478 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 733 | -247 | 1.337 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 15 | -361 | 24.679 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 35 | -544 | 16.525 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 554 | -172 | 1.309 |
| GeH2 | germylene | 1 | A1 | 1856 | 926 | -930 | 2.003 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 516 | -146 | 1.282 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 572 | 257 | 0.551 |
| ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 242 | -203 | 1.842 |
| ZnCH2 | Zinc methylene | 3 | A1 | 514 | 392 | -122 | 1.311 |