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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -749.338132 |
Energy at 298.15K | |
HF Energy | -749.042224 |
Nuclear repulsion energy | 68.583384 |
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' | 2109 | 2109 | 285.02 | |||
2 | A' | 842 | 842 | 56.42 | |||
3 | A' | 529 | 529 | 118.04 |
A | B | C |
---|---|---|
7.66239 | 0.24281 | 0.23535 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.047 | 1.105 | 0.000 |
Cl2 | 0.047 | -0.983 | 0.000 |
H3 | -1.461 | 1.241 | 0.000 |
Si1 | Cl2 | H3 | |
---|---|---|---|
Si1 | 2.0872 | 1.5142 | Cl2 | 2.0872 | 2.6867 | H3 | 1.5142 | 2.6867 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 95.166 |