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 | C*V | 3Π |
hartrees | |
---|---|
Energy at 0K | -296.887776 |
Energy at 298.15K | -296.887727 |
HF Energy | -296.830229 |
Nuclear repulsion energy | 26.748702 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 741 | 741 | 1.59 |
B |
---|
0.56422 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.630 |
N2 | 0.000 | 0.000 | -1.170 |
Al1 | N2 | |
---|---|---|
Al1 | 1.8003 | N2 | 1.8003 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Al | 0.445 | |||
2 | N | -0.445 |
x | y | z | |
---|---|---|---|
x | -4.012 | 0.000 | 0.000 |
y | 0.000 | 4.761 | 0.000 |
z | 0.000 | 0.000 | 9.299 |
<r2> | 26.284 |
---|---|
(<r2>)1/2 | 5.127 |