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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
B1B95/6-31G**
Calculated values were scaled by 0.9548.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 171 | 58 | 0.660 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 143 | -116 | 1.807 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 76 | -17 | 1.222 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 323 | 123 | 0.619 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 267 | -59 | 1.223 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 207 | -55 | 1.263 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 936 | -259 | 1.276 |
| CHONH2 | formamide | 12 | A" | 289 | 186 | -103 | 1.555 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 129 | -37 | 1.291 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 325 | 185 | 0.431 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 41 | -27 | 1.645 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 518 | -114 | 1.219 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 323 | -72 | 1.221 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 60 | -15 | 1.244 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 58 | -78 | 2.357 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 39 | -71 | 2.808 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 308 | -69 | 1.224 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.692 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 428 | -126 | 1.295 |
| C5H12 | Pentane | 23 | A2 | 131 | 108 | -23 | 1.212 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 138 | -29 | 1.207 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 53 | -84 | 2.570 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 95 | -40 | 1.427 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 149 | -105 | 1.710 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 910 | -201 | 1.221 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 113 | -127 | 2.116 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 507 | -107 | 1.211 |
| C6H4 | Benzyne | 24 | B2 | 472 | 371 | -101 | 1.272 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 296 | 93 | 0.687 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 784 | -200 | 1.255 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 613 | -132 | 1.216 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 253 | -75 | 1.296 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 658 | -157 | 1.238 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 71 | -91 | 2.273 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 |
| C3H6O | Oxetane | 12 | A2 | 986 | 806 | -180 | 1.224 |
| C3H6O | Oxetane | 18 | B1 | 90 | 24 | -65 | 3.677 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 113 | 52 | 0.539 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 587 | -134 | 1.228 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 98 | -233 | 3.374 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 282 | 145 | 0.486 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 210 | -54 | 1.254 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 270 | -81 | 1.300 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 336 | -176 | 1.525 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 505 | -252 | 1.499 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 93 | -24 | 1.260 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2885 | 1405 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1213 | 555 | 0.542 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2905 | 1396 | 0.519 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2851 | 1490 | 0.477 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 818 | -171 | 1.210 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 138 | -32 | 1.229 |
| CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 37 | A | 215 | 176 | -39 | 1.220 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 173 | -70 | 1.406 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 86 | -27 | 1.315 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 204 | 75 | 0.634 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 249 | -112 | 1.452 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 438 | -90 | 1.205 |
| CH3 | Methyl radical | 2 | A2" | 606 | 421 | -186 | 1.441 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 432 | 198 | 0.541 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 98 | -260 | 3.644 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 863 | -273 | 1.316 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 145 | -119 | 1.818 |
| CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 187 | -43 | 1.229 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.280 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 184 | -49 | 1.268 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 944 | -717 | 1.760 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -105 | -516 | -3.919 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 186 | -42 | 1.228 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 671 | 219 | 0.673 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 211 | -70 | 1.331 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 68 | -144 | 3.104 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 272 | -98 | 1.359 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 145 | 82 | 0.434 |
| C3 | carbon trimer | 3 | Πu | 63 | 141 | 78 | 0.450 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1769 | -406 | 1.230 |
| H3O+ | hydronium | 2 | A1 | 954 | 752 | -202 | 1.268 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 482 | -151 | 1.313 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 302 | -112 | 1.372 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 116 | -86 | 1.741 |
| GeH2 | germylene | 2 | A1 | 916 | 1758 | 842 | 0.521 |
| GeH2 | germylene | 1 | A1 | 1856 | 906 | -950 | 2.048 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 590 | 275 | 0.534 |