|
|
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 0.9627.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.638 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 199 | -60 | 1.299 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 67 | -26 | 1.384 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 344 | 144 | 0.582 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 210 | -52 | 1.246 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 312 | 98 | 0.686 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 952 | -243 | 1.256 |
| CHONH2 | formamide | 12 | A" | 289 | 215 | -74 | 1.344 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 135 | -31 | 1.228 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 324 | 184 | 0.433 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 56 | -12 | 1.222 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 29 | -81 | 3.838 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 90 | -19 | 1.208 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.651 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 434 | -120 | 1.276 |
| C5H12 | Pentane | 23 | A2 | 131 | 107 | -24 | 1.229 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 48 | -89 | 2.843 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 154 | -39 | 1.254 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 235 | -53 | 1.224 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 144 | -110 | 1.768 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 924 | -187 | 1.203 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 102 | -138 | 2.348 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 506 | -108 | 1.213 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 308 | 105 | 0.658 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 814 | -170 | 1.208 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.266 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 679 | -136 | 1.201 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 70 | -92 | 2.309 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3484 | 884 | 0.746 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 1021 | -207 | 1.203 |
| C3H6O | Oxetane | 12 | A2 | 986 | 817 | -169 | 1.206 |
| HCNO | fulminic acid | 5 | Π | 224 | 154 | -70 | 1.458 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 590 | -131 | 1.221 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.287 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.473 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 189 | -75 | 1.395 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 255 | -96 | 1.379 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 337 | -175 | 1.519 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 503 | -254 | 1.505 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 188 | -39 | 1.210 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 110 | -76 | 1.697 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 96 | -21 | 1.223 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2893 | 1413 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1238 | 580 | 0.532 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2931 | 1422 | 0.515 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2841 | 1480 | 0.479 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 53 | -247 | 5.645 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 354 | -105 | 1.298 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.696 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 137 | -34 | 1.249 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 345 | -111 | 1.323 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 200 | 71 | 0.646 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 249 | -112 | 1.449 |
| CH3 | Methyl radical | 2 | A2" | 606 | 451 | -155 | 1.343 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 98 | -260 | 3.636 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 867 | -269 | 1.311 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 146 | -118 | 1.810 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 407 | -83 | 1.205 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3330 | -409 | 1.123 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 278 | -82 | 1.293 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 184 | -49 | 1.270 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 53 | -358 | 7.685 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 953 | -709 | 1.743 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 690 | 238 | 0.655 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 202 | -79 | 1.390 |
| 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 | 1.447 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 144 | 81 | 0.439 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 638 | 285 | 0.554 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 375 | -234 | 1.625 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1724 | -451 | 1.261 |
| H3O+ | hydronium | 2 | A1 | 954 | 684 | -270 | 1.395 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1105 | -502 | 1.454 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 154 | -222 | 2.447 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 432 | -147 | 1.341 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 301 | -113 | 1.375 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 130 | -71 | 1.546 |
| GeH2 | germylene | 2 | A1 | 916 | 1814 | 898 | 0.505 |
| GeH2 | germylene | 1 | A1 | 1856 | 913 | -943 | 2.033 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 82 | 31 | 0.622 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 600 | 285 | 0.525 |