Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -750.720410 |
Energy at 298.15K | |
HF Energy | -750.258141 |
Nuclear repulsion energy | 86.137090 |
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 | 974 | 932 | ||||
2 | ?a | 974 | 932 | ||||
3 | ?a | 964 | 922 | ||||
4 | A1 | 2278 | 2179 | ||||
4 | A1 | 561 | 536 | ||||
5 | E | 2292 | 2193 | ||||
5 | E | 2292 | 2193 | ||||
6 | E | 670 | 641 | ||||
6 | E | 670 | 641 |
A | B | C |
---|---|---|
2.85693 | 0.22013 | 0.22013 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -0.990 |
Cl2 | 0.000 | 0.000 | 1.073 |
H3 | 0.000 | 1.397 | -1.460 |
H4 | 1.210 | -0.698 | -1.460 |
H5 | -1.210 | -0.698 | -1.460 |
Si1 | Cl2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.0623 | 1.4739 | 1.4739 | 1.4739 | Cl2 | 2.0623 | 2.8921 | 2.8921 | 2.8921 | H3 | 1.4739 | 2.8921 | 2.4197 | 2.4197 | H4 | 1.4739 | 2.8921 | 2.4197 | 2.4197 | H5 | 1.4739 | 2.8921 | 2.4197 | 2.4197 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 108.596 | Cl2 | Si1 | H4 | 108.596 | |
Cl2 | Si1 | H5 | 108.596 | H3 | Si1 | H4 | 110.332 | |
H3 | Si1 | H5 | 110.332 | H4 | Si1 | H5 | 110.332 |