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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 | -330.565916 |
| Energy at 298.15K | -330.560682 |
| HF Energy | -330.298530 |
| Nuclear repulsion energy | 62.544110 |
| 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 | 3028 | 2904 | ||||
| 2 | A1 | 2217 | 2126 | ||||
| 3 | A1 | 1345 | 1290 | ||||
| 4 | A1 | 952 | 913 | ||||
| 5 | A1 | 710 | 680 | ||||
| 6 | A2 | 183 | 176 | ||||
| 7 | E | 3113 | 2986 | ||||
| 7 | E | 3113 | 2985 | ||||
| 8 | E | 2218 | 2127 | ||||
| 8 | E | 2218 | 2127 | ||||
| 9 | E | 1493 | 1432 | ||||
| 9 | E | 1493 | 1432 | ||||
| 10 | E | 965 | 925 | ||||
| 10 | E | 964 | 925 | ||||
| 11 | E | 912 | 874 | ||||
| 11 | E | 911 | 874 | ||||
| 12 | E | 526 | 504 | ||||
| 12 | E | 526 | 504 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.246 |
| Si2 | 0.000 | 0.000 | 0.638 |
| H3 | 0.000 | -1.022 | -1.644 |
| H4 | -0.885 | 0.511 | -1.644 |
| H5 | 0.885 | 0.511 | -1.644 |
| H6 | 0.000 | 1.395 | 1.159 |
| H7 | -1.208 | -0.698 | 1.159 |
| H8 | 1.208 | -0.698 | 1.159 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.8833 | 1.0970 | 1.0970 | 1.0970 | 2.7796 | 2.7796 | 2.7796 | Si2 | 1.8833 | 2.4999 | 2.4999 | 2.4999 | 1.4892 | 1.4892 | 1.4892 | H3 | 1.0970 | 2.4999 | 1.7706 | 1.7706 | 3.7008 | 3.0688 | 3.0688 | H4 | 1.0970 | 2.4999 | 1.7706 | 1.7706 | 3.0688 | 3.0688 | 3.7008 | H5 | 1.0970 | 2.4999 | 1.7706 | 1.7706 | 3.0688 | 3.7008 | 3.0688 | H6 | 2.7796 | 1.4892 | 3.7008 | 3.0688 | 3.0688 | 2.4166 | 2.4166 | H7 | 2.7796 | 1.4892 | 3.0688 | 3.0688 | 3.7008 | 2.4166 | 2.4166 | H8 | 2.7796 | 1.4892 | 3.0688 | 3.7008 | 3.0688 | 2.4166 | 2.4166 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.467 | C1 | Si2 | H7 | 110.467 | |
| C1 | Si2 | H8 | 110.467 | Si2 | C1 | H3 | 111.277 | |
| Si2 | C1 | H4 | 111.277 | Si2 | C1 | H5 | 111.277 | |
| H3 | C1 | H4 | 107.607 | H3 | C1 | H5 | 107.607 | |
| H4 | C1 | H5 | 107.607 | H6 | Si2 | H7 | 108.457 | |
| H6 | Si2 | H8 | 108.457 | H7 | Si2 | H8 | 108.457 |
Electronic state