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 | -1668.686133 |
Energy at 298.15K | -1668.687934 |
HF Energy | -1668.189301 |
Nuclear repulsion energy | 339.175071 |
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 | 2411 | 2291 | 70.74 | |||
2 | A1 | 507 | 482 | 36.49 | |||
3 | A1 | 265 | 252 | 13.92 | |||
4 | E | 853 | 810 | 195.51 | |||
4 | E | 853 | 810 | 195.51 | |||
5 | E | 618 | 587 | 167.51 | |||
5 | E | 618 | 587 | 167.51 | |||
6 | E | 189 | 179 | 3.25 | |||
6 | E | 189 | 179 | 3.25 |
A | B | C |
---|---|---|
0.08179 | 0.08179 | 0.04382 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.494 |
H2 | 0.000 | 0.000 | 1.950 |
Cl3 | 0.000 | 1.915 | -0.174 |
Cl4 | 1.658 | -0.957 | -0.174 |
Cl5 | -1.658 | -0.957 | -0.174 |
Si1 | H2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4560 | 2.0279 | 2.0279 | 2.0279 | H2 | 1.4560 | 2.8593 | 2.8593 | 2.8593 | Cl3 | 2.0279 | 2.8593 | 3.3167 | 3.3167 | Cl4 | 2.0279 | 2.8593 | 3.3167 | 3.3167 | Cl5 | 2.0279 | 2.8593 | 3.3167 | 3.3167 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | Cl3 | 109.214 | H2 | Si1 | Cl4 | 109.214 | |
H2 | Si1 | Cl5 | 109.214 | Cl3 | Si1 | Cl4 | 109.727 | |
Cl3 | Si1 | Cl5 | 109.727 | Cl4 | Si1 | Cl5 | 109.727 |