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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
CISD/6-31G*
Calculated values were scaled by 0.9258.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C2H2 | Acetylene | 4 | Πg | 612 | 469 | -143 | 1.304 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 58 | -17 | 1.295 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 80 | -30 | 1.371 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 86 | -22 | 1.257 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 432 | -122 | 1.283 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 49 | -113 | 3.313 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 95 | 34 | 0.644 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.475 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 152 | -148 | 1.974 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 116 | -55 | 1.474 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 424 | -104 | 1.245 |
| C2H | Ethynyl radical | 3 | Π | 372 | 614 | 243 | 0.605 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3239 | -499 | 1.154 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 3242 | 1624 | 0.499 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 80 | -31 | 1.390 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 374 | -235 | 1.628 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 456 | 254 | 0.442 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 597 | -135 | 1.227 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 216 | 72 | 0.667 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.317 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 285 | -75 | 1.262 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 349 | 108 | 0.692 |
| C3 | carbon trimer | 3 | Πu | 63 | 125 | 62 | 0.506 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 595 | 242 | 0.593 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 603 | 227 | 0.623 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 992 | 578 | 0.417 |
| GeH2 | germylene | 1 | A1 | 1856 | 873 | -983 | 2.125 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 441 | 155 | 0.648 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 466 | -196 | 1.422 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 594 | 279 | 0.530 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 55 | -82 | 2.505 |
| NH2CN | cyanamide | 5 | A' | 408 | 631 | 223 | 0.647 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 802 | -182 | 1.227 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 602 | -143 | 1.238 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 340 | -172 | 1.507 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 48 | -29 | 1.610 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 217 | -45 | 1.207 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 306 | 92 | 0.700 |
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2388 | 588 | 0.754 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 135 | -31 | 1.233 |
| CH3OCHO | methyl formate | 11 | A' | 767 | 615 | -152 | 1.248 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 56 | -74 | 2.330 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 123 | -117 | 1.958 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3477 | 877 | 0.748 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 267 | -61 | 1.231 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 653 | -162 | 1.248 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 505 | -252 | 1.500 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 482 | -151 | 1.312 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 782 | -197 | 1.252 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 1179 | 600 | 0.491 |
| GeH2 | germylene | 2 | A1 | 916 | 1693 | 777 | 0.541 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 169 | 56 | 0.670 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 320 | 120 | 0.625 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 936 | -259 | 1.277 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.742 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 177 | -56 | 1.314 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 105 | -107 | 2.017 |
| NO | Nitric oxide | 1 | Σ | 1904 | 2638 | 734 | 0.722 |
| CH3 | Methyl radical | 2 | A2" | 606 | 394 | -212 | 1.539 |
| O3 | Ozone | 3 | B2 | 1042 | 1443 | 401 | 0.722 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 125 | 62 | 0.505 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1699 | -476 | 1.280 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 2792 | 1559 | 0.442 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 2689 | 1489 | 0.446 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 329 | 189 | 0.426 |
| CH3OCHO | methyl formate | 17 | A" | 332 | 162 | -170 | 2.048 |
| HCNO | fulminic acid | 5 | Π | 224 | 331 | 107 | 0.677 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 595 | -126 | 1.212 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 95 | -236 | 3.486 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 93 | -24 | 1.263 |