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 | -1668.131354 |
Energy at 298.15K | -1668.132706 |
Nuclear repulsion energy | 316.314972 |
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 | 2289 | 2190 | 70.28 | |||
2 | A1 | 424 | 406 | 31.77 | |||
3 | A1 | 216 | 207 | 21.13 | |||
4 | E | 763 | 730 | 179.69 | |||
4 | E | 763 | 730 | 179.69 | |||
5 | E | 528 | 505 | 107.47 | |||
5 | E | 528 | 505 | 107.47 | |||
6 | E | 150 | 143 | 5.50 | |||
6 | E | 150 | 143 | 5.50 |
A | B | C |
---|---|---|
0.07108 | 0.07108 | 0.03811 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.541 |
H2 | 0.000 | 0.000 | 2.029 |
Cl3 | 0.000 | 2.053 | -0.188 |
Cl4 | 1.778 | -1.027 | -0.188 |
Cl5 | -1.778 | -1.027 | -0.188 |
Si1 | H2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4881 | 2.1789 | 2.1789 | 2.1789 | H2 | 1.4881 | 3.0217 | 3.0217 | 3.0217 | Cl3 | 2.1789 | 3.0217 | 3.5566 | 3.5566 | Cl4 | 2.1789 | 3.0217 | 3.5566 | 3.5566 | Cl5 | 2.1789 | 3.0217 | 3.5566 | 3.5566 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | Cl3 | 109.539 | H2 | Si1 | Cl4 | 109.539 | |
H2 | Si1 | Cl5 | 109.539 | Cl3 | Si1 | Cl4 | 109.403 | |
Cl3 | Si1 | Cl5 | 109.403 | Cl4 | Si1 | Cl5 | 109.403 |
Electronic state