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 | -296.518744 |
Energy at 298.15K | -296.518695 |
HF Energy | -296.299241 |
Nuclear repulsion energy | 26.599216 |
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 | 740 | 707 | 14.81 |
B |
---|
0.55793 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.634 |
N2 | 0.000 | 0.000 | -1.177 |
Al1 | N2 | |
---|---|---|
Al1 | 1.8104 | N2 | 1.8104 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -296.499302 |
Energy at 298.15K | -296.499313 |
Nuclear repulsion energy | 28.301489 |
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 | 939 | 897 | 51.65 |
B |
---|
0.63163 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.596 |
N2 | 0.000 | 0.000 | -1.106 |
Al1 | N2 | |
---|---|---|
Al1 | 1.7015 | N2 | 1.7015 |
Electronic state