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 |
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hartrees | |
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Energy at 0K | |
Energy at 298.15K | 0.101706 |
HF Energy | 0.101706 |
Nuclear repulsion energy | 25.405708 |
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 | 2072 | 2201 | 1363.04 | |||
2 | Σ | 717 | 762 | 262.50 | |||
3 | Π | 169 | 180 | 2.82 | |||
3 | Π | 169 | 180 | 3.32 |
B |
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0.20742 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 1.168 |
N2 | 0.000 | 0.000 | -0.623 |
C3 | 0.000 | 0.000 | -1.804 |
Al1 | N2 | C3 | |
---|---|---|---|
Al1 | 1.7911 | 2.9720 | N2 | 1.7911 | 1.1809 | C3 | 2.9720 | 1.1809 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | N2 | C3 | 180.000 |