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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
CCD/6-31G**
Calculated values were scaled by 0.9376.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2697 | 897 | 0.667 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 78 | -32 | 1.415 |
| C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 656 | -138 | 1.211 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 83 | -26 | 1.309 |
| C6H5Cl | chlorobenzene | 18 | B1 | 685 | 519 | -166 | 1.320 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 136 | -31 | 1.227 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 49 | -88 | 2.811 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 158 | -96 | 1.604 |
| NH2CN | cyanamide | 5 | A' | 408 | 641 | 233 | 0.636 |
| C6H5F | Fluorobenzene | 18 | B1 | 685 | 523 | -162 | 1.311 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 766 | -218 | 1.285 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 589 | -156 | 1.265 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 42 | -120 | 3.884 |
| C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 511 | -181 | 1.354 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 283 | 146 | 0.483 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 332 | -180 | 1.540 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2898 | 1537 | 0.470 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1213 | 555 | 0.542 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 159 | -37 | 1.231 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.676 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 329 | -127 | 1.384 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 104 | -67 | 1.639 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 195 | -138 | 1.704 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 661 | 209 | 0.684 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 225 | -56 | 1.247 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 80 | -32 | 1.394 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 603 | 250 | 0.585 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 387 | -222 | 1.574 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 596 | 281 | 0.528 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 169 | -64 | 1.378 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 74 | -138 | 2.870 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 473 | -160 | 1.337 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 936 | -259 | 1.276 |
| HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3480 | 430 | 0.876 |
| C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 179 | -62 | 1.345 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 117 | -123 | 2.050 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3484 | 884 | 0.746 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 262 | -66 | 1.250 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 636 | -179 | 1.281 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 82 | -20 | 1.248 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 491 | -266 | 1.542 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2917 | 1408 | 0.517 |
| CH3 | Methyl radical | 2 | A2" | 606 | 388 | -219 | 1.565 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 2069 | 407 | 0.803 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 133 | 70 | 0.475 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1773 | -402 | 1.227 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 2106 | 906 | 0.570 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 321 | 181 | 0.436 |
| C6H5CN | phenyl cyanide | 19 | B1 | 688 | 551 | -137 | 1.248 |
| C2H3NO3 | Oxamic acid | 20 | A" | 315 | 242 | -73 | 1.300 |
| HCNO | fulminic acid | 5 | Π | 224 | 187 | -37 | 1.200 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 577 | -144 | 1.250 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 91 | -240 | 3.657 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 91 | -26 | 1.286 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2908 | 1428 | 0.509 |