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 | -1208.507967 |
Energy at 298.15K | -1208.507851 |
HF Energy | -1208.035254 |
Nuclear repulsion energy | 169.166287 |
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 | 533 | 507 | 87.97 | |||
2 | A1 | 203 | 193 | 2.16 | |||
3 | B2 | 530 | 505 | 208.49 |
A | B | C |
---|---|---|
0.49101 | 0.09352 | 0.07856 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.931 |
Cl2 | 0.000 | 1.607 | -0.383 |
Cl3 | 0.000 | -1.607 | -0.383 |
Si1 | Cl2 | Cl3 | |
---|---|---|---|
Si1 | 2.0760 | 2.0760 | Cl2 | 2.0760 | 3.2132 | Cl3 | 2.0760 | 3.2132 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | Cl3 | 101.411 |