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 | 1Σ |
hartrees | |
---|---|
Energy at 0K | -334.619582 |
Energy at 298.15K | |
HF Energy | -334.276195 |
Nuclear repulsion energy | 58.588711 |
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 | 2195 | 2028 | 459.74 | |||
2 | Σ | 562 | 520 | 199.52 | |||
3 | Π | 116 | 108 | 2.65 | |||
3 | Π | 116 | 108 | 2.65 |
B |
---|
0.19875 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 1.198 |
N2 | 0.000 | 0.000 | -0.657 |
C3 | 0.000 | 0.000 | -1.828 |
Al1 | N2 | C3 | |
---|---|---|---|
Al1 | 1.8549 | 3.0256 | N2 | 1.8549 | 1.1707 | C3 | 3.0256 | 1.1707 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | N2 | C3 | 180.000 |