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 | -257.466789 |
Energy at 298.15K | -257.467377 |
HF Energy | -257.045197 |
Counterpoise corrected energy | -256.739971 |
CP Energy at 298.15K | -256.741184 |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 18.691932 |
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 | 59 | 56 | 0.00 |
B |
---|
0.21041 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ne1 | 0.000 | 0.000 | 1.416 |
Ne2 | 0.000 | 0.000 | -1.416 |
Ne1 | Ne2 | |
---|---|---|
Ne1 | 2.8310 | Ne2 | 2.8310 |