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 | -745.373195 |
Energy at 298.15K | |
HF Energy | -745.271749 |
Nuclear repulsion energy | 63.704154 |
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' | 1937 | 1805 | 277.80 | |||
2 | A' | 768 | 715 | 58.50 | |||
3 | A' | 423 | 394 | 86.00 |
A | B | C |
---|---|---|
7.26444 | 0.20757 | 0.20180 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.048 | 1.196 | 0.000 |
Cl2 | 0.048 | -1.062 | 0.000 |
H3 | -1.500 | 1.316 | 0.000 |
Si1 | Cl2 | H3 | |
---|---|---|---|
Si1 | 2.2586 | 1.5527 | Cl2 | 2.2586 | 2.8378 | H3 | 1.5527 | 2.8378 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 94.425 |