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 | -1707.718967 |
Energy at 298.15K | -1707.722514 |
HF Energy | -1707.049749 |
Nuclear repulsion energy | 438.516413 |
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 | 2342 | 2226 | 47.25 | |||
2 | A1 | 967 | 919 | 280.91 | |||
3 | A1 | 911 | 866 | 39.84 | |||
4 | A1 | 443 | 421 | 7.13 | |||
5 | A1 | 290 | 276 | 7.92 | |||
6 | A2 | 195 | 185 | 0.00 | |||
7 | E | 2362 | 2244 | 84.94 | |||
7 | E | 2362 | 2244 | 84.94 | |||
8 | E | 982 | 933 | 73.26 | |||
8 | E | 982 | 933 | 73.26 | |||
9 | E | 805 | 765 | 44.83 | |||
9 | E | 805 | 765 | 44.83 | |||
10 | E | 635 | 603 | 66.81 | |||
10 | E | 635 | 603 | 66.81 | |||
11 | E | 288 | 274 | 0.01 | |||
11 | E | 288 | 274 | 0.01 | |||
12 | E | 167 | 158 | 0.01 | |||
12 | E | 167 | 158 | 0.01 |
A | B | C |
---|---|---|
0.05565 | 0.05487 | 0.05487 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.864 |
C2 | 0.000 | 0.000 | -0.053 |
H3 | 0.000 | -1.406 | 2.295 |
H4 | 1.218 | 0.703 | 2.295 |
H5 | -1.218 | 0.703 | 2.295 |
Cl6 | 0.000 | 1.682 | -0.641 |
Cl7 | 1.457 | -0.841 | -0.641 |
Cl8 | -1.457 | -0.841 | -0.641 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9171 | 1.4704 | 1.4704 | 1.4704 | 3.0176 | 3.0176 | 3.0176 | C2 | 1.9171 | 2.7366 | 2.7366 | 2.7366 | 1.7822 | 1.7822 | 1.7822 | H3 | 1.4704 | 2.7366 | 2.4352 | 2.4352 | 4.2610 | 3.3257 | 3.3257 | H4 | 1.4704 | 2.7366 | 2.4352 | 2.4352 | 3.3257 | 3.3257 | 4.2610 | H5 | 1.4704 | 2.7366 | 2.4352 | 2.4352 | 3.3257 | 4.2610 | 3.3257 | Cl6 | 3.0176 | 1.7822 | 4.2610 | 3.3257 | 3.3257 | 2.9139 | 2.9139 | Cl7 | 3.0176 | 1.7822 | 3.3257 | 3.3257 | 4.2610 | 2.9139 | 2.9139 | Cl8 | 3.0176 | 1.7822 | 3.3257 | 4.2610 | 3.3257 | 2.9139 | 2.9139 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.265 | Si1 | C2 | Cl7 | 109.265 | |
Si1 | C2 | Cl8 | 109.265 | C2 | Si1 | H3 | 107.030 | |
C2 | Si1 | H4 | 107.030 | C2 | Si1 | H5 | 107.030 | |
H3 | Si1 | H4 | 111.798 | H3 | Si1 | H5 | 111.798 | |
H4 | Si1 | H5 | 111.798 | Cl6 | C2 | Cl7 | 109.677 | |
Cl6 | C2 | Cl8 | 109.677 | Cl7 | C2 | Cl8 | 109.677 |