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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
HF/cc-pVDZ
Calculated values were scaled by 0.908.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 173 | 60 | 0.655 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 313 | 113 | 0.640 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 42 | -35 | 1.824 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 207 | -55 | 1.268 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 949 | -246 | 1.260 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 334 | 194 | 0.419 |
| CH3COCH2CH3 | 2-Butanone | 33 | A" | 87 | 26 | -61 | 3.350 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 89 | -21 | 1.230 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.692 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 435 | -119 | 1.274 |
| C5H12 | Pentane | 23 | A2 | 131 | 104 | -27 | 1.259 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 76 | -61 | 1.792 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 53 | -12 | 1.230 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 237 | -51 | 1.213 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 213 | -44 | 1.205 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 148 | -106 | 1.718 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 528 | -112 | 1.212 |
| NH2CN | cyanamide | 5 | A' | 408 | 681 | 273 | 0.599 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 127 | -113 | 1.889 |
| C6H4 | Benzyne | 24 | B2 | 472 | 276 | -196 | 1.712 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 590 | -155 | 1.262 |
| C2H3NO3 | Oxamic acid | 20 | A" | 315 | 224 | -91 | 1.404 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 268 | -60 | 1.222 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 645 | -170 | 1.263 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 45 | -117 | 3.566 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 |
| C3H6O | Oxetane | 12 | A2 | 986 | 808 | -178 | 1.221 |
| HCNO | fulminic acid | 5 | Π | 224 | 517 | 293 | 0.434 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 100 | -231 | 3.323 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 175 | -89 | 1.511 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 256 | -95 | 1.372 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 353 | -159 | 1.449 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 520 | -237 | 1.455 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 92 | -25 | 1.278 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2869 | 1508 | 0.474 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1243 | 585 | 0.530 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2905 | 1396 | 0.520 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2880 | 1400 | 0.514 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 442 | 172 | 0.611 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.677 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 130 | -41 | 1.311 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 359 | -97 | 1.271 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 180 | -63 | 1.352 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 79 | -34 | 1.439 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 205 | 76 | 0.631 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 248 | -113 | 1.458 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 428 | -100 | 1.234 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 845 | 295 | 0.650 |
| CH3 | Methyl radical | 2 | A2" | 606 | 298 | -308 | 2.033 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 377 | 143 | 0.621 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 728 | 246 | 0.662 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 91 | -267 | 3.919 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 858 | -278 | 1.324 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 133 | -131 | 1.981 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 403 | -87 | 1.215 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 192 | -41 | 1.212 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 712 | 260 | 0.635 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 270 | -100 | 1.371 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 411 | 146 | 0.645 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 330 | 125 | 0.621 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 123 | 60 | 0.513 |
| N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 619 | 205 | 0.669 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 385 | 144 | 0.626 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 798 | -420 | 1.526 |
| SiN | Silicon nitride | 1 | Σ | 1151 | 738 | -413 | 1.560 |
| C3 | carbon trimer | 3 | Πu | 63 | 97 | 34 | 0.651 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 480 | -259 | 1.540 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 915 | -325 | 1.355 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 456 | -139 | 1.304 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1696 | -479 | 1.282 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 702 | -278 | 1.396 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 31 | -345 | 12.241 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 65 | -515 | 8.947 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 530 | -196 | 1.369 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 623 | -577 | 1.926 |
| AlN | Aluminum nitride | 1 | Σ | 747 | 618 | -129 | 1.208 |
| GeH2 | germylene | 1 | A1 | 1856 | 927 | -929 | 2.001 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 528 | -134 | 1.254 |