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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
mPW1PW91/3-21G*
Calculated values were scaled by 0.9496.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3CONH2 | Acetamide | 20 | A | 259 | 397 | 139 | 0.651 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 542 | -115 | 1.211 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 359 | 159 | 0.558 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 61 | -16 | 1.267 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 268 | -58 | 1.217 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 947 | -248 | 1.262 |
| CHONH2 | formamide | 12 | A" | 289 | 495 | 206 | 0.584 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 326 | 186 | 0.430 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 297 | -81 | 1.272 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 98 | -90 | 1.914 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 442 | -112 | 1.254 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 76 | -54 | 1.711 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 59 | -78 | 2.331 |
| N2H4 | Hydrazine | 12 | B | 966 | 791 | -175 | 1.222 |
| N2H4 | Hydrazine | 6 | A | 780 | 603 | -177 | 1.293 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 61 | -179 | 3.955 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 36 | -12 | 1.332 |
| C2N2 | Cyanogen | 4 | Πg | 503 | 755 | 252 | 0.666 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 317 | 114 | 0.640 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 952 | -276 | 1.290 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 841 | -177 | 1.211 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 145 | 84 | 0.420 |
| HCNO | fulminic acid | 5 | Π | 224 | 528 | 304 | 0.425 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -100 | -234 | -1.340 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 592 | -129 | 1.218 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 90 | -241 | 3.660 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 77 | -25 | 1.316 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 298 | 161 | 0.459 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 170 | -94 | 1.555 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 260 | -91 | 1.349 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 338 | -174 | 1.515 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 523 | -234 | 1.448 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 187 | -40 | 1.212 |
| C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 904 | 400 | 0.557 |
| C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 681 | 209 | 0.693 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 403 | 146 | 0.637 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 219 | 75 | 0.658 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 137 | -34 | 1.244 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 342 | -114 | 1.332 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 611 | -147 | 1.241 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 439 | -89 | 1.203 |
| C2H | Ethynyl radical | 3 | Π | 372 | 544 | 172 | 0.684 |
| CH3 | Methyl radical | 2 | A2" | 606 | 475 | -132 | 1.278 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 95 | -263 | 3.766 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 863 | -273 | 1.317 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 142 | -122 | 1.864 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3177 | -561 | 1.177 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2596 | -517 | 1.199 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 499 | 166 | 0.667 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3544 | -594 | 1.168 |
| NH3 | Ammonia | 2 | A1 | 950 | 691 | -259 | 1.375 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 231 | -56 | 1.244 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 179 | -45 | 1.251 |
| HNO3 | Nitric acid | 7 | A' | 579 | 482 | -97 | 1.201 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 531 | -116 | 1.219 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 392 | -100 | 1.254 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 685 | 233 | 0.660 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1503 | -341 | 1.227 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 211 | -70 | 1.333 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 17 | -103 | 7.151 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 362 | -80 | 1.220 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 260 | -110 | 1.424 |
| O3 | Ozone | 2 | A1 | 705 | 560 | -145 | 1.259 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1316 | -302 | 1.230 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 153 | 90 | 0.413 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 75 | -37 | 1.496 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 631 | 278 | 0.559 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 475 | -134 | 1.282 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 213 | -52 | 1.243 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 524 | -224 | 1.427 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2313 | -407 | 1.176 |
| NH2- | amino anion | 3 | B2 | 3190 | 2621 | -569 | 1.217 |
| NH2- | amino anion | 1 | A1 | 3122 | 2582 | -540 | 1.209 |
| NH | Imidogen | 1 | Σ | 3283 | 2836 | -447 | 1.157 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1784 | -391 | 1.219 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1262 | -261 | 1.207 |
| H3O+ | hydronium | 2 | A1 | 954 | 474 | -480 | 2.012 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2569 | -429 | 1.167 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 225 | -48 | 1.213 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1078 | -409 | 1.379 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 290 | 88 | 0.695 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1049 | -394 | 1.376 |
| GeH2 | germylene | 2 | A1 | 916 | 1795 | 879 | 0.510 |
| GeH2 | germylene | 1 | A1 | 1856 | 888 | -968 | 2.091 |
| Na2 | Sodium diatomic | 1 | Σg | 159 | 81 | -78 | 1.955 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 112 | 61 | 0.455 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 630 | 315 | 0.500 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 518 | -114 | 1.220 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 220 | -68 | 1.311 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 332 | 151 | 0.544 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1440 | -466 | 1.324 |
| C3 | carbon trimer | 3 | Πu | 63 | 159 | 96 | 0.398 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 464 | -198 | 1.426 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 160 | -33 | 1.206 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 113 | -49 | 1.427 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2910 | 1549 | 0.468 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1195 | 537 | 0.551 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 623 | -139 | 1.222 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 427 | -150 | 1.352 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 194 | 67 | 0.656 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 126 | -128 | 2.014 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2667 | -1072 | 1.402 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 460 | -113 | 1.246 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 507 | 189 | 0.627 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 196 | -69 | 1.349 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 193 | -40 | 1.209 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -221 | -632 | -1.860 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3381 | 781 | 0.769 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 253 | -75 | 1.297 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 665 | -150 | 1.225 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2925 | 1416 | 0.516 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 786 | -203 | 1.258 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 399 | 165 | 0.587 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 826 | -836 | 2.013 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2919 | 1439 | 0.507 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 574 | -202 | 1.352 |