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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/6-31G**
Calculated values were scaled by 0.9026.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 172 | 59 | 0.657 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 115 | -144 | 2.260 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 308 | 108 | 0.649 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 48 | -29 | 1.608 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 212 | -50 | 1.236 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 943 | -252 | 1.267 |
| CHONH2 | formamide | 12 | A" | 289 | 177 | -111 | 1.629 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 137 | -29 | 1.209 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 332 | 192 | 0.422 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 525 | -107 | 1.203 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 62 | -13 | 1.206 |
| CH3COCH2CH3 | 2-Butanone | 33 | A" | 87 | 28 | -59 | 3.134 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 86 | -24 | 1.277 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 88 | -20 | 1.228 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.722 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 434 | -120 | 1.276 |
| C5H12 | Pentane | 23 | A2 | 131 | 102 | -29 | 1.283 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 237 | -49 | 1.209 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 67 | -70 | 2.031 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 161 | -32 | 1.201 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 240 | -48 | 1.201 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 132 | -122 | 1.917 |
| NH2CN | cyanamide | 5 | A' | 408 | 589 | 181 | 0.693 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 119 | -121 | 2.014 |
| C6H4 | Benzyne | 24 | B2 | 472 | 283 | -189 | 1.670 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 586 | -159 | 1.272 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 269 | -59 | 1.221 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 640 | -175 | 1.274 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 51 | -111 | 3.184 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3474 | 874 | 0.748 |
| C3H6O | Oxetane | 12 | A2 | 986 | 815 | -171 | 1.210 |
| HCNO | fulminic acid | 5 | Π | 224 | 553 | 329 | 0.405 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 107 | -27 | 1.249 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 97 | -234 | 3.430 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.475 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 166 | -98 | 1.595 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 256 | -95 | 1.371 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 351 | -161 | 1.460 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 521 | -236 | 1.454 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 92 | -25 | 1.269 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 412 | 142 | 0.656 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 525 | -207 | 1.395 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 211 | -89 | 1.420 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.673 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 120 | -51 | 1.421 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 357 | -99 | 1.276 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 197 | 68 | 0.654 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 245 | -116 | 1.476 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 416 | -113 | 1.271 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 838 | 289 | 0.655 |
| CH3 | Methyl radical | 2 | A2" | 606 | 307 | -299 | 1.973 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 88 | -270 | 4.056 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 856 | -280 | 1.326 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 126 | -138 | 2.100 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 404 | -86 | 1.214 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 184 | -49 | 1.267 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 708 | 256 | 0.638 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 162 | -50 | 1.308 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 272 | -98 | 1.361 |
| N2O4 | Dinitrogen tetroxide | 4 | Au | 82 | 59 | -23 | 1.395 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 416 | 151 | 0.637 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 337 | 132 | 0.609 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 104 | 41 | 0.607 |
| N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 620 | 206 | 0.668 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 405 | 164 | 0.595 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 807 | -412 | 1.511 |
| SiN | Silicon nitride | 1 | Σ | 1151 | 826 | -326 | 1.394 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 125 | -63 | 1.503 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 583 | 230 | 0.606 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 380 | -229 | 1.601 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 494 | -245 | 1.496 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 912 | -328 | 1.359 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 468 | -126 | 1.270 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1609 | -332 | 1.207 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1746 | -429 | 1.245 |
| H3O+ | hydronium | 2 | A1 | 954 | 705 | -250 | 1.354 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 484 | -148 | 1.306 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 731 | -249 | 1.341 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 576 | -150 | 1.261 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 645 | 231 | 0.642 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 409 | 208 | 0.492 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1075 | -368 | 1.342 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 684 | -516 | 1.755 |
| GeH2 | germylene | 2 | A1 | 916 | 1934 | 1018 | 0.474 |
| GeH2 | germylene | 1 | A1 | 1856 | 927 | -929 | 2.002 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 337 | 286 | 0.152 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 542 | -120 | 1.222 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 585 | 270 | 0.539 |