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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
LSDA/3-21G*
Calculated values were scaled by 0.982.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 171 | 58 | 0.662 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 398 | 140 | 0.650 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 546 | -111 | 1.203 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 70 | -23 | 1.328 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 399 | 199 | 0.502 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 262 | -64 | 1.243 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 310 | 96 | 0.690 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 950 | -245 | 1.258 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 564 | -216 | 1.382 |
| CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 625 | -148 | 1.238 |
| CHONH2 | formamide | 12 | A" | 289 | 523 | 235 | 0.552 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 425 | -153 | 1.359 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 571 | -206 | 1.360 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 337 | 197 | 0.416 |
| C5H8 | 1,3-Butadiene, 2-methyl- | 22 | A' | 196 | 284 | 88 | 0.691 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 298 | -79 | 1.265 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.747 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 452 | -103 | 1.227 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 198 | 71 | 0.641 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 62 | -75 | 2.197 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 104 | -31 | 1.292 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 23 | -42 | 2.821 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 231 | -57 | 1.248 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 148 | -106 | 1.719 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 335 | -86 | 1.255 |
| C4H4N2 | Pyrazine | 7 | Au | 350 | 278 | -72 | 1.258 |
| N2H4 | Hydrazine | 12 | B | 966 | 502 | -464 | 1.926 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | -98 | -338 | -2.458 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | -100 | -148 | -0.481 |
| C2N2 | Cyanogen | 4 | Πg | 503 | 771 | 268 | 0.652 |
| C5H12 | Propane, 2,2-dimethyl- | 4 | A2 | 198 | 284 | 86 | 0.698 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 340 | 137 | 0.598 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 253 | -75 | 1.299 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 129 | -33 | 1.257 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3313 | 713 | 0.785 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 981 | -247 | 1.251 |
| C3H6O | Oxetane | 18 | B1 | 90 | 62 | -28 | 1.441 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 151 | 90 | 0.404 |
| HCNO | fulminic acid | 5 | Π | 224 | 519 | 295 | 0.432 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 596 | -125 | 1.210 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 94 | -237 | 3.523 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 79 | -23 | 1.289 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 302 | 165 | 0.454 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 206 | -58 | 1.282 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 282 | -69 | 1.244 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 341 | -171 | 1.500 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 535 | -222 | 1.414 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 184 | -43 | 1.234 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 128 | -58 | 1.455 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 97 | -20 | 1.211 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 802 | -187 | 1.233 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 543 | -219 | 1.402 |
| C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 909 | 405 | 0.555 |
| C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 695 | 223 | 0.679 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 422 | 165 | 0.608 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 228 | -72 | 1.315 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 231 | 87 | 0.624 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 341 | -115 | 1.336 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 620 | -138 | 1.222 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 209 | 80 | 0.617 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 256 | -105 | 1.410 |
| CH2+ | methylene cation | 2 | A1 | 968 | 796 | -173 | 1.217 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 356 | 122 | 0.657 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 35 | B2 | 479 | 688 | 209 | 0.696 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 106 | -252 | 3.389 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 885 | -251 | 1.284 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 163 | -101 | 1.622 |
| CCl3 | Trichloromethyl radical | 2 | A1 | 251 | 182 | -69 | 1.380 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2707 | -1031 | 1.381 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3125 | -612 | 1.196 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2540 | -573 | 1.226 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 455 | -118 | 1.260 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 482 | 149 | 0.690 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 522 | 204 | 0.609 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 193 | -40 | 1.206 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1221 | -441 | 1.361 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 261 | -150 | 1.577 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3504 | -635 | 1.181 |
| NH3 | Ammonia | 2 | A1 | 950 | 449 | -501 | 2.114 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 160 | -128 | 1.801 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 109 | -115 | 2.052 |
| HNO3 | Nitric acid | 7 | A' | 579 | 477 | -102 | 1.214 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 30 | -341 | 12.474 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1392 | -514 | 1.370 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 374 | -87 | 1.231 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 522 | -125 | 1.239 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 378 | -114 | 1.300 |
| AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 97 | -26 | 1.270 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1512 | -332 | 1.219 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 250 | -53 | 1.210 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 193 | -88 | 1.457 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 316 | -126 | 1.401 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 232 | -96 | 1.415 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 384 | -77 | 1.202 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 523 | -119 | 1.227 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 272 | -98 | 1.362 |
| O3 | Ozone | 2 | A1 | 705 | 558 | -147 | 1.263 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 169 | -96 | 1.566 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 165 | 102 | 0.381 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 349 | 108 | 0.690 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 86 | -38 | 1.437 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 19 | -92 | 5.751 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 344 | -404 | 2.175 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2275 | -445 | 1.196 |
| B2Cl4 | Diboron tetrachloride | 9 | E | 104 | 84 | -20 | 1.236 |
| NH2- | amino anion | 3 | B2 | 3190 | 2655 | -535 | 1.201 |
| NH2- | amino anion | 1 | A1 | 3122 | 2591 | -531 | 1.205 |
| NH | Imidogen | 1 | Σ | 3283 | 2759 | -523 | 1.190 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1784 | -391 | 1.219 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1191 | -332 | 1.279 |
| H3O+ | hydronium | 2 | A1 | 954 | 552 | -403 | 1.730 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2540 | -458 | 1.180 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 223 | -50 | 1.224 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1209 | -278 | 1.230 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 834 | 255 | 0.695 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 314 | 112 | 0.642 |
| B2H6 | Diborane | 14 | B2u | 368 | 302 | -66 | 1.219 |
| GeH2 | germylene | 2 | A1 | 916 | 1797 | 881 | 0.510 |
| GeH2 | germylene | 1 | A1 | 1856 | 885 | -971 | 2.097 |
| Na2 | Sodium diatomic | 1 | Σg | 159 | 300 | 141 | 0.530 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 150 | 99 | 0.340 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 655 | 340 | 0.481 |
| ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 699 | 254 | 0.637 |
| ZnCH2 | Zinc methylene | 3 | A1 | 514 | 747 | 233 | 0.688 |
| ZnCH2 | Zinc methylene | 4 | B1 | 525 | 765 | 240 | 0.686 |