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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/3-21G*
Calculated values were scaled by 0.962.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| NH2CONH2 | Urea | 9 | A2 | 233 | 84 | -149 | 2.768 |
| NH2CONH2 | Urea | 17 | B2 | 1004 | 3414 | 2410 | 0.294 |
| NH2CONH2 | Urea | 16 | B2 | 1393 | 3543 | 2150 | 0.393 |
| NH2CONH2 | Urea | 18 | B2 | 543 | 967 | 424 | 0.562 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 163 | 50 | 0.692 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 400 | 141 | 0.647 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 542 | -115 | 1.213 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 370 | 170 | 0.540 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 266 | -60 | 1.228 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 215 | -47 | 1.220 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 955 | -240 | 1.252 |
| CHONH2 | formamide | 12 | A" | 289 | 479 | 190 | 0.603 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 480 | -98 | 1.204 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 574 | -203 | 1.354 |
| CCl2O | Phosgene | 5 | B2 | 849 | 700 | -149 | 1.213 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 317 | 177 | 0.441 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 518 | -114 | 1.220 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 68 | -68 | 2.009 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 60 | -50 | 1.846 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 301 | -77 | 1.255 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 101 | -87 | 1.867 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 443 | -111 | 1.250 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 198 | 71 | 0.642 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 58 | -72 | 2.239 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 51 | -86 | 2.708 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 34 | -31 | 1.908 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 218 | -70 | 1.320 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 115 | -139 | 2.207 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 155 | -44 | 1.283 |
| CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 735 | -190 | 1.259 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 158 | -35 | 1.220 |
| N2H4 | Hydrazine | 6 | A | 780 | 619 | -161 | 1.259 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 48 | -192 | 4.955 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 17 | -31 | 2.863 |
| C2N2 | Cyanogen | 4 | Πg | 503 | 760 | 257 | 0.662 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 315 | 112 | 0.645 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.280 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 657 | -158 | 1.240 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 114 | -48 | 1.422 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3343 | 743 | 0.778 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 934 | -294 | 1.315 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 826 | -192 | 1.232 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 147 | 86 | 0.415 |
| HCNO | fulminic acid | 5 | Π | 224 | 525 | 301 | 0.427 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 595 | -126 | 1.212 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 93 | -238 | 3.542 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 81 | -21 | 1.259 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 301 | 164 | 0.455 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 170 | -94 | 1.555 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 263 | -88 | 1.334 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 330 | -182 | 1.552 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 516 | -241 | 1.466 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 188 | -39 | 1.206 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 786 | -203 | 1.259 |
| C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 909 | 405 | 0.554 |
| C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 687 | 215 | 0.687 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 408 | 151 | 0.629 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 220 | 76 | 0.655 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.318 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 576 | -181 | 1.315 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 198 | 69 | 0.651 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 247 | -114 | 1.460 |
| CH3 | Methyl radical | 2 | A2" | 606 | 474 | -132 | 1.278 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 416 | 182 | 0.563 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 98 | -260 | 3.655 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 36 | B2 | 243 | 350 | 107 | 0.694 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 863 | -273 | 1.316 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 147 | -117 | 1.792 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2588 | -1150 | 1.445 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3128 | -609 | 1.195 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2565 | -549 | 1.214 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 453 | -120 | 1.266 |
| CCl | carbon monochloride | 1 | Σ | 877 | 721 | -156 | 1.217 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 488 | 155 | 0.683 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 508 | 190 | 0.625 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 191 | -42 | 1.220 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 110 | -301 | 3.726 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 927 | -735 | 1.793 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3490 | -648 | 1.186 |
| NH3 | Ammonia | 2 | A1 | 950 | 735 | -215 | 1.293 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 217 | -70 | 1.324 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 154 | -70 | 1.450 |
| HNO3 | Nitric acid | 4 | A' | 1325 | 1101 | -224 | 1.204 |
| HNO3 | Nitric acid | 7 | A' | 579 | 473 | -106 | 1.224 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 373 | -82 | 1.221 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 234 | -50 | 1.212 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1408 | -498 | 1.354 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 382 | -79 | 1.208 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 520 | -127 | 1.244 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 384 | -108 | 1.282 |
| AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 101 | -22 | 1.218 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 704 | 252 | 0.642 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1486 | -358 | 1.241 |
| FNO3 | Fluorine nitrate | 1 | A' | 1759 | 1450 | -309 | 1.213 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 200 | -81 | 1.407 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 342 | -100 | 1.292 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 263 | -65 | 1.245 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 319 | -69 | 1.218 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 381 | -85 | 1.224 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 368 | -93 | 1.253 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 533 | -109 | 1.204 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 248 | -122 | 1.494 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 380 | -85 | 1.223 |
| O3 | Ozone | 2 | A1 | 705 | 550 | -155 | 1.281 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 774 | -172 | 1.222 |
| NO | Nitric oxide | 1 | Σ | 1904 | 1584 | -320 | 1.202 |
| NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1088 | -230 | 1.211 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1277 | -341 | 1.267 |
| N2O4 | Dinitrogen tetroxide | 10 | B3g | 1718 | 1429 | -289 | 1.203 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 180 | -85 | 1.472 |
| N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 1045 | -216 | 1.206 |
| N2O4 | Dinitrogen tetroxide | 8 | B2u | 1757 | 1450 | -307 | 1.212 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 150 | 87 | 0.420 |
| N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 1516 | -316 | 1.208 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 441 | -94 | 1.214 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 92 | -32 | 1.351 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 71 | -41 | 1.570 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 630 | 277 | 0.560 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 461 | -148 | 1.322 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 678 | -150 | 1.221 |
| ClNO2 | Nitryl chloride | 5 | B2 | 1684 | 1396 | -288 | 1.206 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 561 | -187 | 1.333 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2277 | -443 | 1.194 |
| NH2- | amino anion | 3 | B2 | 3190 | 2556 | -634 | 1.248 |
| NH2- | amino anion | 1 | A1 | 3122 | 2528 | -594 | 1.235 |
| NH | Imidogen | 1 | Σ | 3283 | 2800 | -483 | 1.172 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1778 | -397 | 1.224 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1230 | -293 | 1.238 |
| H3O+ | hydronium | 2 | A1 | 954 | 460 | -494 | 2.073 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2530 | -468 | 1.185 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1424 | -313 | 1.220 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 218 | -56 | 1.256 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1084 | -403 | 1.372 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1084 | -359 | 1.331 |
| Na2 | Sodium diatomic | 1 | Σg | 159 | 267 | 108 | 0.596 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 87 | 35 | 0.590 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 352 | -98 | 1.278 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 634 | 319 | 0.497 |