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 | -3319.437544 |
Energy at 298.15K | |
HF Energy | -3318.865556 |
Nuclear repulsion energy | 332.713809 |
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 | 458 | 458 | 12.70 | |||
2 | A1 | 174 | 174 | 0.84 | |||
3 | B2 | 443 | 443 | 52.81 |
A | B | C |
---|---|---|
0.24186 | 0.08926 | 0.06520 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.684 |
Cl2 | 0.000 | 1.643 | -0.684 |
Cl3 | 0.000 | -1.643 | -0.684 |
Se1 | Cl2 | Cl3 | |
---|---|---|---|
Se1 | 2.1376 | 2.1376 | Cl2 | 2.1376 | 3.2866 | Cl3 | 2.1376 | 3.2866 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Se1 | Cl3 | 100.486 |