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 | -750.783970 |
Energy at 298.15K | |
HF Energy | -750.267813 |
Nuclear repulsion energy | 86.624949 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | ?a | 2346 | 2346 | ||||
2 | ?a | 2340 | 2340 | ||||
3 | ?a | 2340 | 2340 | ||||
4 | ?a | 971 | 971 | ||||
4 | ?a | 971 | 971 | ||||
5 | ?a | 965 | 965 | ||||
5 | A1 | 556 | 556 | ||||
6 | E | 672 | 672 | ||||
6 | E | 672 | 672 |
A | B | C |
---|---|---|
2.89947 | 0.22239 | 0.22239 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -0.986 |
Cl2 | 0.000 | 0.000 | 1.067 |
H3 | 0.000 | 1.387 | -1.446 |
H4 | 1.201 | -0.693 | -1.446 |
H5 | -1.201 | -0.693 | -1.446 |
Si1 | Cl2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.0530 | 1.4610 | 1.4610 | 1.4610 | Cl2 | 2.0530 | 2.8701 | 2.8701 | 2.8701 | H3 | 1.4610 | 2.8701 | 2.4019 | 2.4019 | H4 | 1.4610 | 2.8701 | 2.4019 | 2.4019 | H5 | 1.4610 | 2.8701 | 2.4019 | 2.4019 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 108.346 | Cl2 | Si1 | H4 | 108.346 | |
Cl2 | Si1 | H5 | 108.346 | H3 | Si1 | H4 | 110.572 | |
H3 | Si1 | H5 | 110.572 | H4 | Si1 | H5 | 110.572 |