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 | -48.676624 |
Energy at 298.15K | -48.678068 |
HF Energy | -48.530021 |
Nuclear repulsion energy | 47.956406 |
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 | 2366 | 2278 | 49.27 | |||
2 | A1 | 434 | 418 | 32.02 | |||
3 | A1 | 224 | 216 | 22.39 | |||
4 | E | 804 | 774 | 174.19 | |||
4 | E | 804 | 774 | 174.19 | |||
5 | E | 541 | 521 | 100.54 | |||
5 | E | 541 | 521 | 100.54 | |||
6 | E | 159 | 153 | 6.11 | |||
6 | E | 159 | 153 | 6.11 |
A | B | C |
---|---|---|
0.07284 | 0.07284 | 0.03905 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.534 |
H2 | 0.000 | 0.000 | 2.002 |
Cl3 | 0.000 | 2.029 | -0.186 |
Cl4 | 1.757 | -1.014 | -0.186 |
Cl5 | -1.757 | -1.014 | -0.186 |
Si1 | H2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4677 | 2.1526 | 2.1526 | 2.1526 | H2 | 1.4677 | 2.9837 | 2.9837 | 2.9837 | Cl3 | 2.1526 | 2.9837 | 3.5135 | 3.5135 | Cl4 | 2.1526 | 2.9837 | 3.5135 | 3.5135 | Cl5 | 2.1526 | 2.9837 | 3.5135 | 3.5135 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | Cl3 | 109.551 | H2 | Si1 | Cl4 | 109.551 | |
H2 | Si1 | Cl5 | 109.551 | Cl3 | Si1 | Cl4 | 109.392 | |
Cl3 | Si1 | Cl5 | 109.392 | Cl4 | Si1 | Cl5 | 109.392 |
Electronic state