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 | -147.743845 |
Energy at 298.15K | -147.743825 |
HF Energy | -147.616037 |
Nuclear repulsion energy | 25.878128 |
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 | 1391 | 1391 |
B |
---|
1.23123 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.654 |
O2 | 0.000 | 0.000 | -0.654 |
O1 | O2 | |
---|---|---|
O1 | 1.3084 | O2 | 1.3084 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | 0.000 | |||
2 | O | 0.000 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 12.369 |
---|---|
(<r2>)1/2 | 3.517 |