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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -24.396360 |
Energy at 298.15K | -24.397146 |
HF Energy | -24.333546 |
Nuclear repulsion energy | 9.688373 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 209 | 197 | 0.05 |
B |
---|
0.04837 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
I1 | 0.000 | 0.000 | 1.064 |
Br2 | 0.000 | 0.000 | -1.612 |
I1 | Br2 | |
---|---|---|
I1 | 2.6764 | Br2 | 2.6764 |