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 | -1668.607262 |
Energy at 298.15K | -1668.609029 |
HF Energy | -1668.097303 |
Nuclear repulsion energy | 338.597051 |
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 | 2421 | 2262 | 95.59 | |||
2 | A1 | 511 | 478 | 35.13 | |||
3 | A1 | 262 | 244 | 13.66 | |||
4 | E | 852 | 796 | 197.67 | |||
4 | E | 852 | 796 | 197.67 | |||
5 | E | 629 | 587 | 155.68 | |||
5 | E | 629 | 587 | 155.68 | |||
6 | E | 180 | 168 | 3.38 | |||
6 | E | 180 | 168 | 3.38 |
A | B | C |
---|---|---|
0.08151 | 0.08151 | 0.04368 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.495 |
H2 | 0.000 | 0.000 | 1.954 |
Cl3 | 0.000 | 1.918 | -0.174 |
Cl4 | 1.661 | -0.959 | -0.174 |
Cl5 | -1.661 | -0.959 | -0.174 |
Si1 | H2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4588 | 2.0315 | 2.0315 | 2.0315 | H2 | 1.4588 | 2.8650 | 2.8650 | 2.8650 | Cl3 | 2.0315 | 2.8650 | 3.3220 | 3.3220 | Cl4 | 2.0315 | 2.8650 | 3.3220 | 3.3220 | Cl5 | 2.0315 | 2.8650 | 3.3220 | 3.3220 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | Cl3 | 109.243 | H2 | Si1 | Cl4 | 109.243 | |
H2 | Si1 | Cl5 | 109.243 | Cl3 | Si1 | Cl4 | 109.698 | |
Cl3 | Si1 | Cl5 | 109.698 | Cl4 | Si1 | Cl5 | 109.698 |