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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3 | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -330.525064 |
| Energy at 298.15K | -330.519857 |
| HF Energy | -330.271912 |
| Nuclear repulsion energy | 62.410069 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3062 | 2923 | ||||
| 2 | A1 | 2259 | 2157 | ||||
| 3 | A1 | 1364 | 1302 | ||||
| 4 | A1 | 957 | 914 | ||||
| 5 | A1 | 706 | 674 | ||||
| 6 | A2 | 199 | 190 | ||||
| 7 | E | 3150 | 3007 | ||||
| 7 | E | 3149 | 3007 | ||||
| 8 | E | 2267 | 2165 | ||||
| 8 | E | 2267 | 2165 | ||||
| 9 | E | 1511 | 1443 | ||||
| 9 | E | 1511 | 1443 | ||||
| 10 | E | 971 | 927 | ||||
| 10 | E | 971 | 927 | ||||
| 11 | E | 924 | 882 | ||||
| 11 | E | 924 | 882 | ||||
| 12 | E | 529 | 505 | ||||
| 12 | E | 528 | 505 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.250 |
| Si2 | 0.000 | 0.000 | 0.639 |
| H3 | 0.000 | -1.024 | -1.644 |
| H4 | -0.887 | 0.512 | -1.644 |
| H5 | 0.887 | 0.512 | -1.644 |
| H6 | 0.000 | 1.398 | 1.164 |
| H7 | -1.210 | -0.699 | 1.164 |
| H8 | 1.210 | -0.699 | 1.164 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.8887 | 1.0974 | 1.0974 | 1.0974 | 2.7894 | 2.7894 | 2.7894 | Si2 | 1.8887 | 2.5022 | 2.5022 | 2.5022 | 1.4930 | 1.4930 | 1.4930 | H3 | 1.0974 | 2.5022 | 1.7739 | 1.7739 | 3.7083 | 3.0754 | 3.0754 | H4 | 1.0974 | 2.5022 | 1.7739 | 1.7739 | 3.0754 | 3.0754 | 3.7083 | H5 | 1.0974 | 2.5022 | 1.7739 | 1.7739 | 3.0754 | 3.7083 | 3.0754 | H6 | 2.7894 | 1.4930 | 3.7083 | 3.0754 | 3.0754 | 2.4206 | 2.4206 | H7 | 2.7894 | 1.4930 | 3.0754 | 3.0754 | 3.7083 | 2.4206 | 2.4206 | H8 | 2.7894 | 1.4930 | 3.0754 | 3.7083 | 3.0754 | 2.4206 | 2.4206 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.602 | C1 | Si2 | H7 | 110.602 | |
| C1 | Si2 | H8 | 110.602 | Si2 | C1 | H3 | 111.061 | |
| Si2 | C1 | H4 | 111.061 | Si2 | C1 | H5 | 111.061 | |
| H3 | C1 | H4 | 107.835 | H3 | C1 | H5 | 107.835 | |
| H4 | C1 | H5 | 107.835 | H6 | Si2 | H7 | 108.318 | |
| H6 | Si2 | H8 | 108.318 | H7 | Si2 | H8 | 108.318 |