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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
B3PW91/6-311G**
Calculated values were scaled by 0.9631.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.640 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 198 | -60 | 1.304 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 75 | -18 | 1.247 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 319 | 119 | 0.627 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.271 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 308 | 94 | 0.696 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 943 | -252 | 1.267 |
| CHONH2 | formamide | 12 | A" | 289 | 228 | -61 | 1.268 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 136 | -30 | 1.224 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 324 | 184 | 0.432 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 56 | -12 | 1.222 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 525 | -107 | 1.203 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 61 | -14 | 1.221 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 111 | -25 | 1.226 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 32 | -78 | 3.435 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 89 | -20 | 1.219 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.653 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 433 | -122 | 1.281 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 103 | -27 | 1.264 |
| C5H12 | Pentane | 23 | A2 | 131 | 107 | -24 | 1.226 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 60 | -77 | 2.294 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 156 | -37 | 1.239 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 235 | -53 | 1.227 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 142 | -112 | 1.784 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 913 | -198 | 1.216 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 92 | -148 | 2.617 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 506 | -108 | 1.213 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 301 | 98 | 0.675 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 810 | -174 | 1.214 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 614 | -131 | 1.213 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.266 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 659 | -156 | 1.238 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 69 | -93 | 2.333 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3474 | 874 | 0.748 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 1019 | -209 | 1.205 |
| C3H6O | Oxetane | 12 | A2 | 986 | 813 | -173 | 1.212 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 593 | -128 | 1.216 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 100 | -231 | 3.310 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.476 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 180 | -84 | 1.466 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 251 | -100 | 1.397 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 337 | -175 | 1.518 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 503 | -254 | 1.504 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 187 | -40 | 1.215 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2887 | 1407 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2925 | 1416 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2835 | 1474 | 0.480 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1227 | 569 | 0.536 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 817 | -172 | 1.210 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 141 | -29 | 1.209 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 112 | -188 | 2.687 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 354 | -105 | 1.297 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 201 | 72 | 0.641 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 250 | -111 | 1.442 |
| CH3 | Methyl radical | 2 | A2" | 606 | 481 | -125 | 1.260 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 416 | 182 | 0.562 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 98 | -260 | 3.640 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 863 | -273 | 1.316 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 147 | -117 | 1.796 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 282 | -78 | 1.278 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 184 | -49 | 1.269 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 953 | -708 | 1.743 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 54 | -357 | 7.682 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 202 | -79 | 1.389 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 80 | -40 | 1.508 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 266 | -125 | 1.469 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 256 | -114 | 1.446 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 144 | 81 | 0.439 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 636 | 283 | 0.555 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 362 | -247 | 1.684 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1751 | -424 | 1.242 |
| H3O+ | hydronium | 2 | A1 | 954 | 760 | -194 | 1.256 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1219 | -389 | 1.319 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 157 | -219 | 2.394 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 432 | -147 | 1.340 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 300 | -113 | 1.377 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 130 | -72 | 1.551 |
| GeH2 | germylene | 2 | A1 | 916 | 1835 | 919 | 0.499 |
| GeH2 | germylene | 1 | A1 | 1856 | 909 | -947 | 2.041 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 82 | 31 | 0.623 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 586 | 271 | 0.538 |