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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
mPW1PW91/6-31G**
Calculated values were scaled by 0.9515.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3CONH2 | Acetamide | 20 | A | 259 | 152 | -107 | 1.700 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 76 | -17 | 1.230 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 322 | 122 | 0.621 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 32 | -45 | 2.393 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 271 | -55 | 1.205 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 209 | -53 | 1.252 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 939 | -256 | 1.273 |
| CHONH2 | formamide | 12 | A" | 289 | 197 | -92 | 1.468 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 132 | -34 | 1.253 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 324 | 184 | 0.433 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 50 | -60 | 2.191 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 312 | -65 | 1.209 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -77 | 1.686 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 430 | -124 | 1.289 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 46 | -91 | 2.947 |
| C8H8 | cubane | 17 | T2u | 1036 | 825 | -211 | 1.255 |
| C8H8 | cubane | 15 | T2g | 821 | 651 | -170 | 1.262 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 913 | -198 | 1.217 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 94 | -146 | 2.546 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 506 | -108 | 1.214 |
| C6H4 | Benzyne | 24 | B2 | 472 | 377 | -95 | 1.251 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 302 | 99 | 0.673 |
| C3H6O | Oxetane | 12 | A2 | 986 | 807 | -179 | 1.222 |
| C3H6O | Oxetane | 18 | B1 | 90 | 50 | -40 | 1.787 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 114 | 53 | 0.535 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 587 | -134 | 1.228 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 97 | -234 | 3.407 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 83 | -19 | 1.229 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 283 | 146 | 0.485 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 185 | -79 | 1.425 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 255 | -96 | 1.378 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 335 | -177 | 1.528 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 506 | -251 | 1.496 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 187 | -40 | 1.215 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 140 | -30 | 1.213 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.696 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 141 | -30 | 1.216 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.329 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 202 | 73 | 0.640 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 248 | -113 | 1.455 |
| CH3 | Methyl radical | 2 | A2" | 606 | 445 | -161 | 1.363 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 99 | -259 | 3.602 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 864 | -272 | 1.315 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 147 | -117 | 1.795 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 284 | -76 | 1.270 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 666 | 214 | 0.679 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 212 | -69 | 1.325 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 68 | -144 | 3.134 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 270 | -100 | 1.371 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 140 | 77 | 0.450 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 600 | 247 | 0.588 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 342 | -267 | 1.781 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1759 | -416 | 1.236 |
| H3O+ | hydronium | 2 | A1 | 954 | 754 | -200 | 1.265 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 479 | -153 | 1.320 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 278 | -136 | 1.488 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 121 | -80 | 1.661 |
| GeH2 | germylene | 2 | A1 | 916 | 1956 | 1040 | 0.468 |
| GeH2 | germylene | 1 | A1 | 1856 | 910 | -946 | 2.040 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 86 | 35 | 0.595 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 595 | 280 | 0.529 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 47 | -21 | 1.451 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 523 | -109 | 1.208 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 240 | -48 | 1.201 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 790 | -194 | 1.245 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 612 | -133 | 1.218 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 327 | 146 | 0.553 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 158 | -35 | 1.225 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 69 | -93 | 2.363 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 12 | Au | 182 | 150 | -32 | 1.212 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 62 | -13 | 1.207 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 140 | -114 | 1.812 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3471 | 871 | 0.749 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.275 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 657 | -158 | 1.240 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 819 | -170 | 1.208 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 178 | -55 | 1.306 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -194 | -605 | -2.123 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 175 | 62 | 0.645 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 269 | -55 | 1.205 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 96 | -21 | 1.217 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 903 | -758 | 1.839 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 186 | -42 | 1.228 |