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 | -1707.768585 |
Energy at 298.15K | -1707.772149 |
HF Energy | -1707.049772 |
Nuclear repulsion energy | 437.877306 |
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 | 2326 | 2222 | 47.84 | |||
2 | A1 | 966 | 923 | 272.27 | |||
3 | A1 | 912 | 871 | 45.70 | |||
4 | A1 | 444 | 424 | 7.26 | |||
5 | A1 | 291 | 278 | 8.09 | |||
6 | A2 | 192 | 183 | 0.00 | |||
7 | E | 2344 | 2239 | 84.24 | |||
7 | E | 2344 | 2239 | 84.24 | |||
8 | E | 975 | 931 | 72.44 | |||
8 | E | 975 | 931 | 72.44 | |||
9 | E | 821 | 784 | 38.59 | |||
9 | E | 821 | 784 | 38.59 | |||
10 | E | 638 | 609 | 62.41 | |||
10 | E | 638 | 609 | 62.41 | |||
11 | E | 289 | 276 | 0.00 | |||
11 | E | 289 | 276 | 0.00 | |||
12 | E | 169 | 161 | 0.01 | |||
12 | E | 169 | 161 | 0.01 |
A | B | C |
---|---|---|
0.05556 | 0.05468 | 0.05468 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.869 |
C2 | 0.000 | 0.000 | -0.050 |
H3 | 0.000 | -1.406 | 2.302 |
H4 | 1.217 | 0.703 | 2.302 |
H5 | -1.217 | 0.703 | 2.302 |
Cl6 | 0.000 | 1.684 | -0.643 |
Cl7 | 1.458 | -0.842 | -0.643 |
Cl8 | -1.458 | -0.842 | -0.643 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9194 | 1.4709 | 1.4709 | 1.4709 | 3.0239 | 3.0239 | 3.0239 | C2 | 1.9194 | 2.7403 | 2.7403 | 2.7403 | 1.7850 | 1.7850 | 1.7850 | H3 | 1.4709 | 2.7403 | 2.4348 | 2.4348 | 4.2680 | 3.3339 | 3.3339 | H4 | 1.4709 | 2.7403 | 2.4348 | 2.4348 | 3.3339 | 3.3339 | 4.2680 | H5 | 1.4709 | 2.7403 | 2.4348 | 2.4348 | 3.3339 | 4.2680 | 3.3339 | Cl6 | 3.0239 | 1.7850 | 4.2680 | 3.3339 | 3.3339 | 2.9166 | 2.9166 | Cl7 | 3.0239 | 1.7850 | 3.3339 | 3.3339 | 4.2680 | 2.9166 | 2.9166 | Cl8 | 3.0239 | 1.7850 | 3.3339 | 4.2680 | 3.3339 | 2.9166 | 2.9166 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.378 | Si1 | C2 | Cl7 | 109.378 | |
Si1 | C2 | Cl8 | 109.378 | C2 | Si1 | H3 | 107.112 | |
C2 | Si1 | H4 | 107.112 | C2 | Si1 | H5 | 107.112 | |
H3 | Si1 | H4 | 111.724 | H3 | Si1 | H5 | 111.724 | |
H4 | Si1 | H5 | 111.724 | Cl6 | C2 | Cl7 | 109.564 | |
Cl6 | C2 | Cl8 | 109.564 | Cl7 | C2 | Cl8 | 109.564 |