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 | -3319.573102 |
Energy at 298.15K | |
HF Energy | -3318.929158 |
Nuclear repulsion energy | 330.001805 |
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 | 435 | 435 | 9.40 | |||
2 | A1 | 165 | 165 | 0.72 | |||
3 | B2 | 422 | 422 | 44.98 |
A | B | C |
---|---|---|
0.23609 | 0.08818 | 0.06420 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.692 |
Cl2 | 0.000 | 1.653 | -0.692 |
Cl3 | 0.000 | -1.653 | -0.692 |
Se1 | Cl2 | Cl3 | |
---|---|---|---|
Se1 | 2.1559 | 2.1559 | Cl2 | 2.1559 | 3.3066 | Cl3 | 2.1559 | 3.3066 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Se1 | Cl3 | 100.148 |