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 | -1208.351306 |
Energy at 298.15K | -1208.351178 |
HF Energy | -1208.007203 |
Nuclear repulsion energy | 166.527104 |
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 | 526 | 501 | 93.77 | |||
2 | A1 | 200 | 190 | 2.50 | |||
3 | B2 | 525 | 500 | 216.92 |
A | B | C |
---|---|---|
0.47545 | 0.09065 | 0.07614 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.944 |
Cl2 | 0.000 | 1.631 | -0.389 |
Cl3 | 0.000 | -1.631 | -0.389 |
Si1 | Cl2 | Cl3 | |
---|---|---|---|
Si1 | 2.1055 | 2.1055 | Cl2 | 2.1055 | 3.2612 | Cl3 | 2.1055 | 3.2612 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | Cl3 | 101.510 |
Electronic state