Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 3Π |
2 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -296.443900 |
Energy at 298.15K | -296.443846 |
HF Energy | -296.254592 |
Nuclear repulsion energy | 26.439105 |
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 | 734 | 704 |
B |
---|
0.55135 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.637 |
N2 | 0.000 | 0.000 | -1.184 |
Al1 | N2 | |
---|---|---|
Al1 | 1.8212 | N2 | 1.8212 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -296.438491 |
Energy at 298.15K | -296.438478 |
Nuclear repulsion energy | 27.688465 |
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 | 853 | 819 |
B |
---|
0.60470 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.609 |
N2 | 0.000 | 0.000 | -1.130 |
Al1 | N2 | |
---|---|---|
Al1 | 1.7390 | N2 | 1.7390 |
Electronic state