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 | -364.604091 |
Energy at 298.15K | |
HF Energy | -364.393562 |
Nuclear repulsion energy | 60.932327 |
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 | 1793 | 1677 | 34.42 | |||
2 | A1 | 750 | 701 | 149.99 | |||
3 | B2 | 315i | 295i | 80.12 |
A | B | C |
---|---|---|
1.68567 | 0.39665 | 0.32109 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.837 |
C2 | 0.000 | 0.646 | -0.977 |
C3 | 0.000 | -0.646 | -0.977 |
Si1 | C2 | C3 | |
---|---|---|---|
Si1 | 1.9253 | 1.9253 | C2 | 1.9253 | 1.2910 | C3 | 1.9253 | 1.2910 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C2 | Si1 | C3 | 39.180 |