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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/cc-pVDZ
Calculated values were scaled by 0.9612.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 172 | 59 | 0.656 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 76 | -17 | 1.221 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 323 | 123 | 0.619 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 263 | -63 | 1.241 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 195 | -67 | 1.341 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 321 | -75 | 1.235 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 939 | -256 | 1.272 |
| CHONH2 | formamide | 12 | A" | 289 | 80 | -209 | 3.626 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 137 | -29 | 1.211 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 328 | 188 | 0.427 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 42 | -26 | 1.615 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 522 | -110 | 1.211 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 324 | -71 | 1.219 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 52 | -84 | 2.614 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 31 | -79 | 3.557 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 307 | -70 | 1.229 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.697 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 431 | -123 | 1.285 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 69 | -68 | 1.976 |
| CH3CH2CHO | Propanal | 15 | A' | 271 | 224 | -47 | 1.211 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 80 | -55 | 1.681 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 237 | -51 | 1.217 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 158 | -96 | 1.610 |
| NH2CN | cyanamide | 5 | A' | 408 | 622 | 214 | 0.656 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 906 | -205 | 1.227 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 148 | -92 | 1.617 |
| C6H4 | Benzyne | 24 | B2 | 472 | 371 | -101 | 1.274 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 811 | -173 | 1.213 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 620 | -125 | 1.203 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 252 | -76 | 1.300 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 663 | -152 | 1.229 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 75 | -87 | 2.166 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3457 | 857 | 0.752 |
| HCNO | fulminic acid | 5 | Π | 224 | 131 | -93 | 1.708 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 591 | -130 | 1.219 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.276 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.482 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 248 | -103 | 1.416 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 339 | -173 | 1.511 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 504 | -253 | 1.503 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 96 | -21 | 1.217 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2888 | 1408 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1217 | 559 | 0.541 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2927 | 1418 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2825 | 1464 | 0.482 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 140 | -30 | 1.214 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 153 | -147 | 1.960 |
| CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 37 | A | 215 | 170 | -45 | 1.263 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 173 | -70 | 1.407 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 85 | -28 | 1.331 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 208 | 79 | 0.619 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 253 | -108 | 1.429 |
| CH3 | Methyl radical | 2 | A2" | 606 | 423 | -184 | 1.435 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 440 | 206 | 0.532 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 100 | -258 | 3.587 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 866 | -270 | 1.312 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 151 | -113 | 1.752 |
| CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 184 | -46 | 1.249 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.273 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 191 | -42 | 1.218 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 914 | -748 | 1.819 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -116 | -527 | -3.546 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 142 | -32 | 1.228 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 223 | -45 | 1.200 |
| AlF3 | Aluminum trifluoride | 4 | E' | 263 | 218 | -45 | 1.205 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 669 | 217 | 0.675 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 211 | -70 | 1.332 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 275 | -95 | 1.343 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 80 | -20 | 1.245 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 152 | 89 | 0.415 |
| C3 | carbon trimer | 3 | Πu | 63 | 117 | 53 | 0.543 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1736 | -439 | 1.253 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 267 | -109 | 1.407 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 309 | -105 | 1.340 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 126 | -76 | 1.602 |
| B2H6 | Diborane | 14 | B2u | 368 | 303 | -65 | 1.216 |
| GeH2 | germylene | 2 | A1 | 916 | 1832 | 916 | 0.500 |
| GeH2 | germylene | 1 | A1 | 1856 | 904 | -952 | 2.054 |