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 | -364.821462 |
Energy at 298.15K | |
HF Energy | -364.514891 |
Nuclear repulsion energy | 63.471704 |
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 | 1864 | 1724 | 25.62 | |||
2 | A1 | 844 | 781 | 169.55 | |||
3 | B2 | 174i | 161i | 96.58 |
A | B | C |
---|---|---|
1.74905 | 0.43988 | 0.35149 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.795 |
C2 | 0.000 | 0.634 | -0.927 |
C3 | 0.000 | -0.634 | -0.927 |
Si1 | C2 | C3 | |
---|---|---|---|
Si1 | 1.8353 | 1.8353 | C2 | 1.8353 | 1.2674 | C3 | 1.8353 | 1.2674 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C2 | Si1 | C3 | 40.400 |