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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/cc-pVDZ
Calculated values were scaled by 0.965.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.639 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 70 | -23 | 1.335 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 324 | 124 | 0.618 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 3 | -74 | 23.835 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 265 | -61 | 1.229 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 199 | -63 | 1.318 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 325 | -71 | 1.219 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 944 | -251 | 1.265 |
| CHONH2 | formamide | 12 | A" | 289 | 94 | -195 | 3.088 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 138 | -28 | 1.201 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 323 | 183 | 0.433 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 48 | -20 | 1.412 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 112 | -24 | 1.217 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 39 | -71 | 2.809 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 311 | -66 | 1.212 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.680 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 432 | -122 | 1.282 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 104 | -26 | 1.248 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 63 | -74 | 2.175 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 237 | -51 | 1.218 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 148 | -106 | 1.713 |
| NH2CN | cyanamide | 5 | A' | 408 | 619 | 211 | 0.660 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 906 | -205 | 1.227 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 98 | -142 | 2.452 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 509 | -105 | 1.207 |
| C6H4 | Benzyne | 24 | B2 | 472 | 384 | -88 | 1.230 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 297 | 94 | 0.683 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 814 | -170 | 1.209 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 620 | -125 | 1.202 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.281 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 664 | -151 | 1.227 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 72 | -90 | 2.246 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3460 | 860 | 0.752 |
| C3H6O | Oxetane | 12 | A2 | 986 | 805 | -181 | 1.224 |
| C3H6O | Oxetane | 18 | B1 | 90 | 61 | -29 | 1.468 |
| HCNO | fulminic acid | 5 | Π | 224 | 91 | -133 | 2.459 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 12 | Au | 182 | 149 | -33 | 1.219 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 328 | 147 | 0.552 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 592 | -129 | 1.218 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.271 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.478 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 190 | -74 | 1.388 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 254 | -97 | 1.383 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 335 | -177 | 1.529 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 503 | -254 | 1.504 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 266 | -58 | 1.217 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 210 | -47 | 1.223 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 187 | -40 | 1.215 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 126 | -60 | 1.471 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 96 | -21 | 1.213 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2826 | 1465 | 0.482 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1218 | 560 | 0.540 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2929 | 1420 | 0.515 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2892 | 1412 | 0.512 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 141 | -29 | 1.203 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.313 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 206 | 77 | 0.628 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 252 | -109 | 1.431 |
| CH3 | Methyl radical | 2 | A2" | 606 | 449 | -157 | 1.351 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 144 | -30 | 1.209 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 99 | -259 | 3.620 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 867 | -269 | 1.310 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 151 | -113 | 1.748 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3288 | -451 | 1.137 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.272 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 186 | -47 | 1.255 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 335 | -70 | 1.207 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 943 | -719 | 1.763 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 81 | -330 | 5.097 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 142 | -32 | 1.227 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 667 | 215 | 0.678 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 207 | -74 | 1.358 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 271 | -99 | 1.367 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 80 | -20 | 1.253 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 148 | 85 | 0.427 |
| C3 | carbon trimer | 3 | Πu | 63 | 123 | 60 | 0.514 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1723 | -452 | 1.262 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 328 | -86 | 1.263 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 133 | -69 | 1.516 |
| GeH2 | germylene | 2 | A1 | 916 | 1829 | 913 | 0.501 |
| GeH2 | germylene | 1 | A1 | 1856 | 907 | -949 | 2.046 |