Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1707.598713 |
Energy at 298.15K | -1707.602240 |
HF Energy | -1706.941506 |
Nuclear repulsion energy | 437.133843 |
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 | 2297 | 2174 | 50.88 | |||
2 | A1 | 953 | 902 | 188.37 | |||
3 | A1 | 903 | 855 | 88.52 | |||
4 | A1 | 446 | 423 | 6.84 | |||
5 | A1 | 296 | 280 | 9.81 | |||
6 | A2 | 194 | 184 | 0.00 | |||
7 | E | 2322 | 2198 | 101.27 | |||
7 | E | 2322 | 2198 | 101.27 | |||
8 | E | 958 | 907 | 64.17 | |||
8 | E | 958 | 907 | 64.17 | |||
9 | E | 823 | 779 | 40.07 | |||
9 | E | 823 | 779 | 40.07 | |||
10 | E | 633 | 599 | 52.80 | |||
10 | E | 633 | 599 | 52.80 | |||
11 | E | 287 | 272 | 0.06 | |||
11 | E | 287 | 272 | 0.06 | |||
12 | E | 176 | 166 | 0.04 | |||
12 | E | 176 | 166 | 0.04 |
A | B | C |
---|---|---|
0.05564 | 0.05439 | 0.05439 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.879 |
C2 | 0.000 | 0.000 | -0.048 |
H3 | 0.000 | -1.418 | 2.319 |
H4 | 1.228 | 0.709 | 2.319 |
H5 | -1.228 | 0.709 | 2.319 |
Cl6 | 0.000 | 1.682 | -0.647 |
Cl7 | 1.457 | -0.841 | -0.647 |
Cl8 | -1.457 | -0.841 | -0.647 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9275 | 1.4848 | 1.4848 | 1.4848 | 3.0350 | 3.0350 | 3.0350 | C2 | 1.9275 | 2.7596 | 2.7596 | 2.7596 | 1.7856 | 1.7856 | 1.7856 | H3 | 1.4848 | 2.7596 | 2.4564 | 2.4564 | 4.2906 | 3.3543 | 3.3543 | H4 | 1.4848 | 2.7596 | 2.4564 | 2.4564 | 3.3543 | 3.3543 | 4.2906 | H5 | 1.4848 | 2.7596 | 2.4564 | 2.4564 | 3.3543 | 4.2906 | 3.3543 | Cl6 | 3.0350 | 1.7856 | 4.2906 | 3.3543 | 3.3543 | 2.9139 | 2.9139 | Cl7 | 3.0350 | 1.7856 | 3.3543 | 3.3543 | 4.2906 | 2.9139 | 2.9139 | Cl8 | 3.0350 | 1.7856 | 3.3543 | 4.2906 | 3.3543 | 2.9139 | 2.9139 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.583 | Si1 | C2 | Cl7 | 109.583 | |
Si1 | C2 | Cl8 | 109.583 | C2 | Si1 | H3 | 107.227 | |
C2 | Si1 | H4 | 107.227 | C2 | Si1 | H5 | 107.227 | |
H3 | Si1 | H4 | 111.619 | H3 | Si1 | H5 | 111.619 | |
H4 | Si1 | H5 | 111.619 | Cl6 | C2 | Cl7 | 109.359 | |
Cl6 | C2 | Cl8 | 109.359 | Cl7 | C2 | Cl8 | 109.359 |