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 | -750.476730 |
Energy at 298.15K | |
HF Energy | -750.188944 |
Nuclear repulsion energy | 86.083973 |
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 | 995 | 995 | ||||
2 | ?a | 984 | 984 | ||||
3 | ?a | 984 | 984 | ||||
4 | A1 | 2329 | 2329 | ||||
4 | A1 | 556 | 556 | ||||
5 | E | 2345 | 2345 | ||||
5 | E | 2345 | 2345 | ||||
6 | E | 679 | 679 | ||||
6 | E | 679 | 679 |
A | B | C |
---|---|---|
2.87092 | 0.21958 | 0.21958 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -0.991 |
Cl2 | 0.000 | 0.000 | 1.074 |
H3 | 0.000 | 1.394 | -1.460 |
H4 | 1.207 | -0.697 | -1.460 |
H5 | -1.207 | -0.697 | -1.460 |
Si1 | Cl2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.0654 | 1.4703 | 1.4703 | 1.4703 | Cl2 | 2.0654 | 2.8919 | 2.8919 | 2.8919 | H3 | 1.4703 | 2.8919 | 2.4138 | 2.4138 | H4 | 1.4703 | 2.8919 | 2.4138 | 2.4138 | H5 | 1.4703 | 2.8919 | 2.4138 | 2.4138 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 108.585 | Cl2 | Si1 | H4 | 108.585 | |
Cl2 | Si1 | H5 | 108.585 | H3 | Si1 | H4 | 110.343 | |
H3 | Si1 | H5 | 110.343 | H4 | Si1 | H5 | 110.343 |