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 | -3319.475037 |
Energy at 298.15K | |
HF Energy | -3318.929222 |
Nuclear repulsion energy | 332.369229 |
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 | 455 | 455 | 11.72 | |||
2 | A1 | 173 | 173 | 0.85 | |||
3 | B2 | 441 | 441 | 50.60 |
A | B | C |
---|---|---|
0.23954 | 0.08944 | 0.06513 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.687 |
Cl2 | 0.000 | 1.642 | -0.687 |
Cl3 | 0.000 | -1.642 | -0.687 |
Se1 | Cl2 | Cl3 | |
---|---|---|---|
Se1 | 2.1405 | 2.1405 | Cl2 | 2.1405 | 3.2832 | Cl3 | 2.1405 | 3.2832 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Se1 | Cl3 | 100.158 |