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 | -256.967894 |
Energy at 298.15K | -256.968420 |
HF Energy | -256.967894 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 16.230057 |
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 | 27 | 24 | 0.00 |
B |
---|
0.15863 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ne1 | 0.000 | 0.000 | 1.630 |
Ne2 | 0.000 | 0.000 | -1.630 |
Ne1 | Ne2 | |
---|---|---|
Ne1 | 3.2605 | Ne2 | 3.2605 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Ne | 0.000 | |||
2 | Ne | 0.000 |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.476 | 0.000 | 0.000 |
y | 0.000 | 0.476 | 0.000 |
z | 0.000 | 0.000 | 0.496 |
<r2> | 58.432 |
---|---|
(<r2>)1/2 | 7.644 |