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 | 1Σg |
hartrees | |
---|---|
Energy at 0K | -681.661882 |
Energy at 298.15K | -681.662553 |
HF Energy | -681.423408 |
Nuclear repulsion energy | 62.316911 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 787 | 744 | 0.00 |
B |
---|
0.29818 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.955 |
P2 | 0.000 | 0.000 | -0.955 |
P1 | P2 | |
---|---|---|
P1 | 1.9106 | P2 | 1.9106 |