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 | -1668.601354 |
Energy at 298.15K | -1668.603082 |
HF Energy | -1668.095742 |
Nuclear repulsion energy | 337.218152 |
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 | 2359 | 2247 | 88.38 | |||
2 | A1 | 507 | 483 | 35.19 | |||
3 | A1 | 260 | 248 | 13.89 | |||
4 | E | 833 | 793 | 180.66 | |||
4 | E | 833 | 793 | 180.68 | |||
5 | E | 622 | 592 | 148.50 | |||
5 | E | 622 | 592 | 148.50 | |||
6 | E | 178 | 170 | 3.51 | |||
6 | E | 178 | 170 | 3.51 |
A | B | C |
---|---|---|
0.08088 | 0.08088 | 0.04338 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.502 |
H2 | 0.000 | 0.000 | 1.977 |
Cl3 | 0.000 | 1.927 | -0.177 |
Cl4 | 1.669 | -0.964 | -0.177 |
Cl5 | -1.669 | -0.964 | -0.177 |
Si1 | H2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4749 | 2.0432 | 2.0432 | 2.0432 | H2 | 1.4749 | 2.8899 | 2.8899 | 2.8899 | Cl3 | 2.0432 | 2.8899 | 3.3381 | 3.3381 | Cl4 | 2.0432 | 2.8899 | 3.3381 | 3.3381 | Cl5 | 2.0432 | 2.8899 | 3.3381 | 3.3381 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | Cl3 | 109.395 | H2 | Si1 | Cl4 | 109.395 | |
H2 | Si1 | Cl5 | 109.395 | Cl3 | Si1 | Cl4 | 109.547 | |
Cl3 | Si1 | Cl5 | 109.547 | Cl4 | Si1 | Cl5 | 109.547 |