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 | -332.626790 |
Energy at 298.15K | |
HF Energy | -332.408743 |
Nuclear repulsion energy | 57.572132 |
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 | 2099 | 2041 | 317.95 | |||
2 | Σ | 565 | 549 | 169.39 | |||
3 | Π | 196 | 190 | 1.06 | |||
3 | Π | 196 | 190 | 1.06 |
B |
---|
0.19215 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 1.217 |
N2 | 0.000 | 0.000 | -0.666 |
C3 | 0.000 | 0.000 | -1.861 |
Al1 | N2 | C3 | |
---|---|---|---|
Al1 | 1.8831 | 3.0785 | N2 | 1.8831 | 1.1954 | C3 | 3.0785 | 1.1954 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | N2 | C3 | 180.000 |