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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
B1B95/3-21G*
Calculated values were scaled by 0.9549.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3CONH2 | Acetamide | 20 | A | 259 | 391 | 132 | 0.662 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 538 | -119 | 1.220 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 367 | 167 | 0.544 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 264 | -62 | 1.237 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 213 | -49 | 1.230 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 947 | -248 | 1.263 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 646 | -134 | 1.208 |
| CHONH2 | formamide | 12 | A" | 289 | 493 | 205 | 0.585 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 412 | -165 | 1.401 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 572 | -204 | 1.357 |
| N(CH3)3 | Trimethylamine | 7 | A1 | 367 | 303 | -64 | 1.210 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 327 | 187 | 0.429 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 55 | -13 | 1.234 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 516 | -116 | 1.224 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 327 | -68 | 1.207 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 292 | -85 | 1.293 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 100 | -88 | 1.888 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 439 | -115 | 1.261 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 194 | 67 | 0.654 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 55 | -82 | 2.505 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 28 | -37 | 2.317 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 219 | -69 | 1.315 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 133 | -121 | 1.916 |
| CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 762 | -163 | 1.214 |
| N2H4 | Hydrazine | 12 | B | 966 | 788 | -178 | 1.226 |
| N2H4 | Hydrazine | 6 | A | 780 | 594 | -186 | 1.312 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 105 | -135 | 2.293 |
| C2N2 | Cyanogen | 4 | Πg | 503 | 755 | 252 | 0.667 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 310 | 107 | 0.654 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 245 | -83 | 1.336 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 666 | -149 | 1.223 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 116 | -46 | 1.397 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3369 | 769 | 0.772 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 145 | 84 | 0.421 |
| HCNO | fulminic acid | 5 | Π | 224 | 527 | 303 | 0.425 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 592 | -129 | 1.217 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 93 | -238 | 3.565 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 80 | -22 | 1.279 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 298 | 161 | 0.460 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 188 | -76 | 1.403 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 282 | -69 | 1.243 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 338 | -174 | 1.514 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 520 | -237 | 1.454 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 786 | -203 | 1.258 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 626 | -136 | 1.217 |
| C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 907 | 403 | 0.556 |
| C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 682 | 210 | 0.692 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 409 | 153 | 0.627 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 609 | -149 | 1.244 |
| C5H10 | Cyclopropane, 1,1-dimethyl- | 39 | B2 | 392 | 325 | -67 | 1.207 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 175 | -68 | 1.386 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 87 | -26 | 1.301 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 198 | 69 | 0.651 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 245 | -116 | 1.472 |
| C2H | Ethynyl radical | 3 | Π | 372 | 541 | 170 | 0.686 |
| CH3 | Methyl radical | 2 | A2" | 606 | 464 | -142 | 1.306 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 424 | 190 | 0.552 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 99 | -259 | 3.598 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 863 | -273 | 1.317 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 145 | -119 | 1.822 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3150 | -588 | 1.187 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2571 | -543 | 1.211 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 455 | -118 | 1.261 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 496 | 163 | 0.671 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 518 | 200 | 0.613 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 882 | -779 | 1.883 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -141 | -552 | -2.924 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3529 | -610 | 1.173 |
| NH3 | Ammonia | 2 | A1 | 950 | 681 | -269 | 1.396 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 230 | -57 | 1.249 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 182 | -42 | 1.230 |
| HNO3 | Nitric acid | 7 | A' | 579 | 472 | -107 | 1.226 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 77 | -294 | 4.830 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 382 | -79 | 1.208 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 524 | -123 | 1.236 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 385 | -107 | 1.276 |
| AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 102 | -21 | 1.204 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 705 | 253 | 0.641 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1502 | -342 | 1.228 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 209 | -72 | 1.343 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 356 | -86 | 1.242 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 263 | -107 | 1.405 |
| O3 | Ozone | 2 | A1 | 705 | 553 | -152 | 1.274 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1311 | -307 | 1.234 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 204 | -61 | 1.299 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 157 | 94 | 0.401 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 99 | -25 | 1.250 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 71 | -40 | 1.568 |
| C3 | carbon trimer | 3 | Πu | 63 | 150 | 86 | 0.424 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 683 | -145 | 1.212 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 520 | -228 | 1.438 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2293 | -427 | 1.186 |
| NH2- | amino anion | 1 | A1 | 3122 | 2578 | -544 | 1.211 |
| NH2- | amino anion | 3 | B2 | 3190 | 2620 | -571 | 1.218 |
| NH | Imidogen | 1 | Σ | 3283 | 2794 | -489 | 1.175 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1800 | -375 | 1.208 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1249 | -274 | 1.219 |
| H3O+ | hydronium | 2 | A1 | 954 | 485 | -470 | 1.970 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2558 | -440 | 1.172 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1092 | -395 | 1.362 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1075 | -368 | 1.343 |
| GeH2 | germylene | 2 | A1 | 916 | 1797 | 881 | 0.510 |
| GeH2 | germylene | 1 | A1 | 1856 | 890 | -966 | 2.086 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 97 | 46 | 0.528 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 371 | -79 | 1.213 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 631 | 316 | 0.499 |