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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
MP4/6-31G*
Calculated values were scaled by 0.9548.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3COCH3 | Acetone | 12 | A2 | 77 | 56 | -21 | 1.378 |
| C2H2 | Acetylene | 4 | Πg | 612 | 299 | -313 | 2.049 |
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2741 | 941 | 0.657 |
| CH3CCH | propyne | 9 | E | 633 | 470 | -163 | 1.346 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 123 | -43 | 1.355 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 50 | -60 | 2.193 |
| C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 645 | -149 | 1.231 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 84 | -24 | 1.285 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 132 | -35 | 1.270 |
| CH2NN | diazomethane | 6 | B1 | 406 | 207 | -199 | 1.960 |
| NH2CN | cyanamide | 5 | A' | 408 | 673 | 265 | 0.606 |
| C6H5F | Fluorobenzene | 18 | B1 | 685 | 504 | -181 | 1.358 |
| C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 489 | -203 | 1.415 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.479 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 316 | -196 | 1.622 |
| CO+ | carbon monoxide cation | 1 | Σ | 2214 | 2628 | 414 | 0.843 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 1353 | 621 | 0.541 |
| MgO | magnesium oxide | 1 | Σ | 785 | 1173 | 388 | 0.669 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 140 | -55 | 1.394 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 89 | -211 | 3.390 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 435 | -93 | 1.214 |
| CN | Cyano radical | 1 | Σ | 2069 | 2567 | 498 | 0.806 |
| C2H | Ethynyl radical | 2 | Σ | 1841 | 2298 | 457 | 0.801 |
| C2H | Ethynyl radical | 3 | Π | 372 | 720 | 349 | 0.516 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3264 | -474 | 1.145 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 260 | -100 | 1.387 |
| TiCl4 | Titanium tetrachloride | 1 | A1 | 389 | 164 | -225 | 2.373 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 264 | -54 | 1.204 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 160 | -34 | 1.214 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1442 | -464 | 1.322 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 649 | 197 | 0.696 |
| AsO | Arsenic monoxide | 1 | Σ | 967 | 738 | -229 | 1.311 |
| NS+ | nitrogen sulfide cation | 1 | Σ | 1415 | 1009 | -406 | 1.402 |
| C3 | carbon trimer | 3 | Πu | 63 | 169 | 105 | 0.376 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 606 | 253 | 0.583 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 375 | -234 | 1.625 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 405 | 140 | 0.653 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 673 | -172 | 1.256 |
| ClONO2 | Chlorine nitrate | 6 | A' | 434 | 340 | -94 | 1.275 |
| CSe | Carbon monoselenide | 1 | Σ | 1035 | 848 | -188 | 1.221 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 1031 | 617 | 0.401 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 478 | 277 | 0.421 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 957 | -209 | 1.219 |
| GeH2 | germylene | 1 | A1 | 1856 | 897 | -959 | 2.070 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 234 | 183 | 0.219 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 607 | 292 | 0.519 |
| SeO2 | Selenium dioxide | 1 | A1 | 922 | 767 | -155 | 1.202 |
| TiCl4 | Titanium tetrachloride | 3 | T2 | 498 | 400 | -98 | 1.246 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 164 | -69 | 1.418 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 286 | -58 | 1.201 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 379 | -76 | 1.202 |
| PCl3 | Phosphorus trichloride | 3 | E | 482 | 176 | -306 | 2.734 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 488 | 290 | 0.406 |
| NO | Nitric oxide | 1 | Σ | 1904 | 3633 | 1729 | 0.524 |
| N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 472 | -155 | 1.327 |
| FO | Oxygen monofluoride | 1 | Σ | 1053 | 2519 | 1466 | 0.418 |
| C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 512 | -113 | 1.221 |
| C5H5- | cylopentadienyl anion | 14 | E2" | 600 | 495 | -105 | 1.211 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 473 | -159 | 1.336 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 10184 | 9204 | 0.096 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 224 | -49 | 1.218 |
| GeH2 | germylene | 2 | A1 | 916 | 1741 | 825 | 0.526 |
| BrONO | Bromine nitrite | 4 | A' | 391 | 304 | -87 | 1.288 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 333 | 133 | 0.600 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 947 | -248 | 1.262 |
| HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3547 | 497 | 0.860 |
| C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 172 | -69 | 1.400 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 501 | -113 | 1.227 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 112 | -128 | 2.137 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 78 | -24 | 1.301 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 482 | -275 | 1.571 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 66 | -204 | 4.067 |
| BeO | beryllium oxide | 1 | Σ | 1457 | 575 | -883 | 2.536 |
| CH3CCH | propyne | 10 | E | 328 | 198 | -130 | 1.654 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 316 | 176 | 0.443 |
| NH2CN | cyanamide | 9 | A" | 435 | 360 | -75 | 1.209 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 577 | -144 | 1.250 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 89 | -242 | 3.720 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 95 | -22 | 1.232 |
| CH3 | Methyl radical | 2 | A2" | 606 | 399 | -207 | 1.518 |
| HCCF | Fluoroacetylene | 5 | Π | 367 | 277 | -90 | 1.324 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 930 | -221 | 1.238 |
| TiCl4 | Titanium tetrachloride | 4 | T2 | 136 | 110 | -26 | 1.238 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 305 | -66 | 1.217 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 186 | -42 | 1.225 |
| O3 | Ozone | 3 | B2 | 1042 | 1530 | 488 | 0.681 |
| SiO | Silicon monoxide | 1 | Σ | 1242 | 937 | -304 | 1.325 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1826 | -551 | 1.302 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 156 | -49 | 1.310 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 156 | 93 | 0.404 |
| ClNO2 | Nitryl chloride | 3 | A1 | 364 | 267 | -97 | 1.365 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1758 | -417 | 1.237 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1090 | -270 | 1.248 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 841 | -564 | 1.671 |
| PN | Phosphorus mononitride | 1 | Σ | 1337 | 1082 | -255 | 1.236 |
| GeO | Germanium monoxide | 1 | Σ | 986 | 501 | -484 | 1.966 |