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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/aug-cc-pVDZ
Calculated values were scaled by 0.9106.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.650 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 127 | -132 | 2.035 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 293 | 93 | 0.682 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 37 | -40 | 2.086 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.274 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 943 | -252 | 1.268 |
| CHONH2 | formamide | 12 | A" | 289 | 161 | -128 | 1.797 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 337 | 197 | 0.415 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 85 | -25 | 1.299 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 88 | -20 | 1.230 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -77 | 1.686 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 434 | -120 | 1.277 |
| C5H12 | Pentane | 23 | A2 | 131 | 101 | -30 | 1.294 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 237 | -49 | 1.208 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 69 | -68 | 1.984 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 212 | -45 | 1.213 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 140 | -114 | 1.818 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 532 | -108 | 1.204 |
| NH2CN | cyanamide | 5 | A' | 408 | 625 | 217 | 0.652 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 132 | -108 | 1.817 |
| C4H2 | Diacetylene | 7 | Πg | 482 | 393 | -89 | 1.226 |
| C6H4 | Benzyne | 24 | B2 | 472 | 263 | -209 | 1.798 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 586 | -159 | 1.272 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 267 | -61 | 1.230 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 635 | -180 | 1.283 |
| C2H3NO3 | Oxamic acid | 1 | A' | 3340 | 3741 | 401 | 0.893 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 50 | -112 | 3.223 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3480 | 880 | 0.747 |
| C3H6O | Oxetane | 12 | A2 | 986 | 807 | -179 | 1.222 |
| HCNO | fulminic acid | 5 | Π | 224 | 530 | 306 | 0.423 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 99 | -232 | 3.339 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.468 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 174 | -90 | 1.516 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 255 | -96 | 1.376 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 355 | -157 | 1.441 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 520 | -237 | 1.456 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 95 | -91 | 1.949 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 90 | -27 | 1.302 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2888 | 1408 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1243 | 585 | 0.529 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2911 | 1402 | 0.518 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2881 | 1520 | 0.472 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 461 | 191 | 0.585 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 125 | -46 | 1.363 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 359 | -97 | 1.271 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 209 | 80 | 0.619 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 249 | -112 | 1.448 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 426 | -102 | 1.239 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 827 | 278 | 0.664 |
| CH3 | Methyl radical | 2 | A2" | 606 | 383 | -224 | 1.585 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 144 | -30 | 1.209 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 94 | -264 | 3.806 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 858 | -278 | 1.323 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 144 | -120 | 1.834 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 382 | -108 | 1.284 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 299 | -61 | 1.203 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 187 | -46 | 1.249 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 715 | 263 | 0.632 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 271 | -99 | 1.368 |
| N2O4 | Dinitrogen tetroxide | 4 | Au | 82 | 57 | -25 | 1.450 |
| N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 411 | 146 | 0.645 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 388 | 147 | 0.621 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 323 | 118 | 0.635 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 107 | 44 | 0.589 |
| N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 629 | 215 | 0.658 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 808 | -411 | 1.509 |
| SiN | Silicon nitride | 1 | Σ | 1151 | 740 | -411 | 1.555 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 484 | -255 | 1.528 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 916 | -324 | 1.354 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 453 | -141 | 1.311 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1740 | -435 | 1.250 |
| H3O+ | hydronium | 2 | A1 | 954 | 771 | -184 | 1.238 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 681 | -298 | 1.438 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 613 | -587 | 1.958 |
| AlN | Aluminum nitride | 1 | Σ | 747 | 594 | -153 | 1.257 |
| GeH2 | germylene | 1 | A1 | 1856 | 926 | -930 | 2.005 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 455 | 170 | 0.628 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 535 | -127 | 1.239 |