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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
B3LYP/CEP-31G*
Calculated values were scaled by 0.9657.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 175 | 62 | 0.646 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 193 | -66 | 1.342 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 71 | -22 | 1.316 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 319 | 119 | 0.627 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 15 | -62 | 5.206 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 256 | -52 | 1.201 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 264 | -62 | 1.235 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 193 | -69 | 1.356 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 320 | -76 | 1.236 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 242 | -52 | 1.216 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 928 | -267 | 1.288 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 228 | -48 | 1.213 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 136 | -30 | 1.221 |
| CH3NO2 | Methane, nitro- | 11 | A" | 1583 | 3073 | 1490 | 0.515 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 56 | -12 | 1.212 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 512 | -120 | 1.235 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 43 | -67 | 2.584 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -80 | 1.733 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 423 | -131 | 1.310 |
| C5H12 | Pentane | 23 | A2 | 131 | 105 | -26 | 1.251 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 137 | -30 | 1.219 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 60 | -77 | 2.269 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 161 | -32 | 1.200 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 233 | -55 | 1.237 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 178 | -76 | 1.428 |
| C5H8 | Spiropentane | 8 | A2 | 919 | 712 | -207 | 1.291 |
| C5H8 | Spiropentane | 25 | E | 308 | 251 | -57 | 1.228 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 515 | -125 | 1.243 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 153 | -40 | 1.261 |
| NH2CN | cyanamide | 5 | A' | 408 | 625 | 217 | 0.653 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 923 | -188 | 1.204 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 108 | -132 | 2.223 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 493 | -121 | 1.245 |
| C6H4 | Benzyne | 24 | B2 | 472 | 292 | -180 | 1.617 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 299 | 96 | 0.680 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 783 | -201 | 1.256 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 595 | -150 | 1.251 |
| C2H3NO3 | Oxamic acid | 20 | A" | 315 | 240 | -75 | 1.314 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 251 | -77 | 1.307 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 637 | -178 | 1.280 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 51 | -111 | 3.167 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3465 | 865 | 0.750 |
| CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 263 | -108 | 1.412 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 998 | -230 | 1.230 |
| C3H6O | Oxetane | 12 | A2 | 986 | 799 | -187 | 1.234 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 182 | 121 | 0.335 |
| HCNO | fulminic acid | 5 | Π | 224 | 110 | -114 | 2.043 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 12 | Au | 182 | 148 | -34 | 1.234 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 321 | 140 | 0.563 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 589 | -132 | 1.225 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 96 | -235 | 3.455 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 85 | -17 | 1.201 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.478 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 162 | -102 | 1.632 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 255 | -96 | 1.377 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 259 | -65 | 1.251 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 403 | -88 | 1.218 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 207 | -50 | 1.240 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 182 | -45 | 1.247 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 92 | -25 | 1.268 |
| C6H10 | 2-Hexyne | 25 | A' | 115 | 85 | -30 | 1.348 |
| C6H10 | 2-Hexyne | 38 | A" | 392 | 250 | -142 | 1.566 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 137 | -33 | 1.241 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 239 | -61 | 1.253 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 211 | 67 | 0.684 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 339 | -117 | 1.344 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 203 | 74 | 0.634 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 254 | -107 | 1.420 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 429 | -99 | 1.232 |
| C2H | Ethynyl radical | 3 | Π | 372 | 1500 | 1129 | 0.248 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 1038 | 488 | 0.529 |
| CH3 | Methyl radical | 2 | A2" | 606 | 473 | -134 | 1.283 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 110 | -248 | 3.269 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 858 | -278 | 1.324 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 166 | -98 | 1.594 |
| HCCF | Fluoroacetylene | 5 | Π | 367 | 292 | -75 | 1.255 |
| C6H6 | 2,4-Hexadiyne | 14 | E' | 353 | 282 | -71 | 1.251 |
| H2CCCCH2 | Butatriene | 16 | B3g | 330 | 140 | -190 | 2.350 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 277 | -83 | 1.299 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 242 | -91 | 1.377 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 182 | -51 | 1.283 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 442 | -107 | 1.241 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 476 | -113 | 1.238 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 324 | -81 | 1.252 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 935 | -726 | 1.776 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -102 | -513 | -4.041 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 262 | -108 | 1.412 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 78 | -22 | 1.283 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 221 | -44 | 1.201 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 126 | 63 | 0.500 |
| C3 | carbon trimer | 3 | Πu | 63 | 291 | 228 | 0.218 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 473 | 150 | 0.683 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1726 | -449 | 1.260 |
| H3O+ | hydronium | 2 | A1 | 954 | 794 | -161 | 1.202 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 259 | -155 | 1.598 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 102 | -99 | 1.973 |