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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
mPW1PW91/6-31+G**
Calculated values were scaled by 0.9518.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3COOH | Acetic acid | 18 | A" | 93 | 66 | -27 | 1.412 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 303 | 103 | 0.660 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 211 | -51 | 1.243 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 932 | -263 | 1.283 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 125 | -41 | 1.331 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 330 | 190 | 0.424 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 33 | -77 | 3.373 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 87 | -21 | 1.244 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.705 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 428 | -126 | 1.294 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 54 | -83 | 2.522 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 157 | -36 | 1.229 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 912 | -199 | 1.218 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 99 | -141 | 2.427 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 502 | -112 | 1.222 |
| C6H4 | Benzyne | 24 | B2 | 472 | 376 | -96 | 1.255 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 301 | 98 | 0.673 |
| C3H6O | Oxetane | 12 | A2 | 986 | 804 | -182 | 1.227 |
| C3H6O | Oxetane | 18 | B1 | 90 | 28 | -61 | 3.167 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 156 | 95 | 0.392 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 588 | -133 | 1.227 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 98 | -233 | 3.377 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.481 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 183 | -81 | 1.446 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 254 | -97 | 1.384 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 346 | -166 | 1.480 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 524 | -233 | 1.445 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 188 | -39 | 1.209 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 140 | -30 | 1.215 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 206 | 62 | 0.699 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 135 | -36 | 1.263 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.327 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 200 | 71 | 0.645 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 247 | -114 | 1.463 |
| CH3 | Methyl radical | 2 | A2" | 606 | 499 | -107 | 1.215 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 97 | -261 | 3.679 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 862 | -274 | 1.318 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 140 | -124 | 1.886 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.272 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 666 | 214 | 0.678 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 203 | -78 | 1.384 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 267 | -103 | 1.386 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 131 | 68 | 0.482 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 558 | 205 | 0.632 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 393 | -216 | 1.551 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1776 | -399 | 1.224 |
| H3O+ | hydronium | 2 | A1 | 954 | 746 | -209 | 1.280 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 229 | -147 | 1.643 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 266 | -147 | 1.553 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 111 | -90 | 1.813 |
| GeH2 | germylene | 2 | A1 | 916 | 1953 | 1037 | 0.469 |
| GeH2 | germylene | 1 | A1 | 1856 | 909 | -947 | 2.041 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 86 | 35 | 0.597 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 585 | 270 | 0.538 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 56 | -12 | 1.210 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 523 | -109 | 1.208 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 796 | -188 | 1.236 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 603 | -142 | 1.236 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 325 | 144 | 0.557 |
| C3 | carbon trimer | 3 | Πu | 63 | 151 | 87 | 0.421 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 65 | -97 | 2.509 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 12 | Au | 182 | 148 | -34 | 1.227 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 214 | -43 | 1.203 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2838 | 1477 | 0.480 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1222 | 564 | 0.539 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 246 | -54 | 1.220 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 146 | -108 | 1.739 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3462 | 862 | 0.751 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.281 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 646 | -169 | 1.261 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2928 | 1419 | 0.515 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 808 | -181 | 1.224 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 178 | -55 | 1.306 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -211 | -622 | -1.945 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 175 | 62 | 0.645 |
| C5H12 | Pentane | 23 | A2 | 131 | 107 | -24 | 1.226 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 267 | -57 | 1.212 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 96 | -21 | 1.216 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2895 | 1415 | 0.511 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 891 | -770 | 1.865 |