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 | D*H | 3Σg |
hartrees | |
---|---|
Energy at 0K | -795.343627 |
Energy at 298.15K | |
HF Energy | -795.066310 |
Nuclear repulsion energy | 70.426366 |
B |
---|
0.28504 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.962 |
S2 | 0.000 | 0.000 | -0.962 |
S1 | S2 | |
---|---|---|
S1 | 1.9234 | S2 | 1.9234 |