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 | 2Πg |
hartrees | |
---|---|
Energy at 0K | -163.754684 |
Energy at 298.15K | |
HF Energy | -163.234790 |
Nuclear repulsion energy | 53.648485 |
B |
---|
0.41245 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
N2 | 0.000 | 0.000 | 1.208 |
N3 | 0.000 | 0.000 | -1.208 |
N1 | N2 | N3 | |
---|---|---|---|
N1 | 1.2080 | 1.2080 | N2 | 1.2080 | 2.4161 | N3 | 1.2080 | 2.4161 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | N1 | N3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | 0.376 | |||
2 | N | -0.188 | |||
3 | N | -0.188 |
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> | 31.361 |
---|---|
(<r2>)1/2 | 5.600 |