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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1707.085704 |
| Energy at 298.15K | -1707.089002 |
| HF Energy | -1706.804290 |
| Nuclear repulsion energy | 421.879985 |
| 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 | 2225 | 2081 | 52.07 | |||
| 2 | A1 | 913 | 854 | 277.31 | |||
| 3 | A1 | 862 | 806 | 9.46 | |||
| 4 | A1 | 401 | 375 | 10.10 | |||
| 5 | A1 | 282 | 264 | 10.30 | |||
| 6 | A2 | 169 | 158 | 0.00 | |||
| 7 | E | 2251 | 2105 | 109.13 | |||
| 7 | E | 2251 | 2105 | 109.12 | |||
| 8 | E | 943 | 882 | 62.40 | |||
| 8 | E | 943 | 882 | 62.40 | |||
| 9 | E | 749 | 701 | 23.73 | |||
| 9 | E | 749 | 701 | 23.72 | |||
| 10 | E | 604 | 565 | 71.88 | |||
| 10 | E | 604 | 565 | 71.88 | |||
| 11 | E | 270 | 252 | 0.27 | |||
| 11 | E | 270 | 252 | 0.27 | |||
| 12 | E | 175 | 164 | 0.01 | |||
| 12 | E | 175 | 164 | 0.01 |
| A | B | C |
|---|---|---|
| 0.05145 | 0.05076 | 0.05076 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 1.937 |
| C2 | 0.000 | 0.000 | -0.021 |
| H3 | 0.000 | -1.433 | 2.369 |
| H4 | 1.241 | 0.717 | 2.369 |
| H5 | -1.241 | 0.717 | 2.369 |
| Cl6 | 0.000 | 1.750 | -0.669 |
| Cl7 | 1.516 | -0.875 | -0.669 |
| Cl8 | -1.516 | -0.875 | -0.669 |
| Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.9580 | 1.4969 | 1.4969 | 1.4969 | 3.1390 | 3.1390 | 3.1390 | C2 | 1.9580 | 2.7865 | 2.7865 | 2.7865 | 1.8664 | 1.8664 | 1.8664 | H3 | 1.4969 | 2.7865 | 2.4826 | 2.4826 | 4.4001 | 3.4401 | 3.4401 | H4 | 1.4969 | 2.7865 | 2.4826 | 2.4826 | 3.4401 | 3.4401 | 4.4001 | H5 | 1.4969 | 2.7865 | 2.4826 | 2.4826 | 3.4401 | 4.4001 | 3.4401 | Cl6 | 3.1390 | 1.8664 | 4.4001 | 3.4401 | 3.4401 | 3.0319 | 3.0319 | Cl7 | 3.1390 | 1.8664 | 3.4401 | 3.4401 | 4.4001 | 3.0319 | 3.0319 | Cl8 | 3.1390 | 1.8664 | 3.4401 | 4.4001 | 3.4401 | 3.0319 | 3.0319 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | Cl6 | 110.300 | Si1 | C2 | Cl7 | 110.300 | |
| Si1 | C2 | Cl8 | 110.300 | C2 | Si1 | H3 | 106.759 | |
| C2 | Si1 | H4 | 106.759 | C2 | Si1 | H5 | 106.759 | |
| H3 | Si1 | H4 | 112.042 | H3 | Si1 | H5 | 112.042 | |
| H4 | Si1 | H5 | 112.042 | Cl6 | C2 | Cl7 | 108.630 | |
| Cl6 | C2 | Cl8 | 108.630 | Cl7 | C2 | Cl8 | 108.630 |