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 |
2 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -296.445601 |
Energy at 298.15K | -296.445546 |
HF Energy | -296.290118 |
Nuclear repulsion energy | 26.305270 |
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 | 724 | 686 | 39.27 |
B |
---|
0.54567 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.641 |
N2 | 0.000 | 0.000 | -1.190 |
Al1 | N2 | |
---|---|---|
Al1 | 1.8306 | N2 | 1.8306 |
hartrees | |
---|---|
Energy at 0K | -296.403862 |
Energy at 298.15K | -296.403889 |
HF Energy | -296.179723 |
Nuclear repulsion energy | 29.293322 |
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 | 1019 | 966 | 138.12 |