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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -365.084350 |
Energy at 298.15K | |
HF Energy | -364.542323 |
Nuclear repulsion energy | 63.522987 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1776 | 1776 | 0.00 | |||
2 | A1 | 809 | 809 | 0.00 | |||
3 | B2 | 199 | 199 | 0.00 |
A | B | C |
---|---|---|
1.74007 | 0.44191 | 0.35241 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.793 |
C2 | 0.000 | 0.635 | -0.925 |
C3 | 0.000 | -0.635 | -0.925 |
Si1 | C2 | C3 | |
---|---|---|---|
Si1 | 1.8321 | 1.8321 | C2 | 1.8321 | 1.2707 | C3 | 1.8321 | 1.2707 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C2 | Si1 | C3 | 40.581 |