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 | -1707.781341 |
Energy at 298.15K | -1707.784800 |
HF Energy | -1706.972267 |
Nuclear repulsion energy | 439.479837 |
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 | 2322 | 2193 | 42.45 | |||
2 | A1 | 959 | 906 | 212.18 | |||
3 | A1 | 904 | 854 | 63.03 | |||
4 | A1 | 442 | 418 | 6.87 | |||
5 | A1 | 285 | 269 | 9.19 | |||
6 | A2 | 199 | 188 | 0.00 | |||
7 | E | 2343 | 2213 | 70.56 | |||
7 | E | 2343 | 2213 | 70.56 | |||
8 | E | 978 | 923 | 58.71 | |||
8 | E | 978 | 923 | 58.71 | |||
9 | E | 801 | 756 | 46.36 | |||
9 | E | 801 | 756 | 46.36 | |||
10 | E | 629 | 594 | 49.20 | |||
10 | E | 629 | 594 | 49.20 | |||
11 | E | 275 | 259 | 0.00 | |||
11 | E | 275 | 259 | 0.00 | |||
12 | E | 158 | 150 | 0.08 | |||
12 | E | 158 | 150 | 0.08 |
A | B | C |
---|---|---|
0.05608 | 0.05504 | 0.05504 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.865 |
C2 | 0.000 | 0.000 | -0.049 |
H3 | 0.000 | -1.407 | 2.300 |
H4 | 1.218 | 0.703 | 2.300 |
H5 | -1.218 | 0.703 | 2.300 |
Cl6 | 0.000 | 1.676 | -0.642 |
Cl7 | 1.451 | -0.838 | -0.642 |
Cl8 | -1.451 | -0.838 | -0.642 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9140 | 1.4725 | 1.4725 | 1.4725 | 3.0151 | 3.0151 | 3.0151 | C2 | 1.9140 | 2.7381 | 2.7381 | 2.7381 | 1.7774 | 1.7774 | 1.7774 | H3 | 1.4725 | 2.7381 | 2.4365 | 2.4365 | 4.2608 | 3.3290 | 3.3290 | H4 | 1.4725 | 2.7381 | 2.4365 | 2.4365 | 3.3290 | 3.3290 | 4.2608 | H5 | 1.4725 | 2.7381 | 2.4365 | 2.4365 | 3.3290 | 4.2608 | 3.3290 | Cl6 | 3.0151 | 1.7774 | 4.2608 | 3.3290 | 3.3290 | 2.9025 | 2.9025 | Cl7 | 3.0151 | 1.7774 | 3.3290 | 3.3290 | 4.2608 | 2.9025 | 2.9025 | Cl8 | 3.0151 | 1.7774 | 3.3290 | 4.2608 | 3.3290 | 2.9025 | 2.9025 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.472 | Si1 | C2 | Cl7 | 109.472 | |
Si1 | C2 | Cl8 | 109.472 | C2 | Si1 | H3 | 107.184 | |
C2 | Si1 | H4 | 107.184 | C2 | Si1 | H5 | 107.184 | |
H3 | Si1 | H4 | 111.658 | H3 | Si1 | H5 | 111.658 | |
H4 | Si1 | H5 | 111.658 | Cl6 | C2 | Cl7 | 109.470 | |
Cl6 | C2 | Cl8 | 109.470 | Cl7 | C2 | Cl8 | 109.470 |