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 | -334.561858 |
Energy at 298.15K | |
HF Energy | -334.206153 |
Nuclear repulsion energy | 54.450896 |
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 | 2249 | 2136 | 83.57 | |||
2 | Σ | 480 | 456 | 144.07 | |||
3 | Π | 190 | 180 | 6.79 | |||
3 | Π | 190 | 180 | 6.79 |
B |
---|
0.16524 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 1.326 |
C2 | 0.000 | 0.000 | -0.694 |
N3 | 0.000 | 0.000 | -1.868 |
Al1 | C2 | N3 | |
---|---|---|---|
Al1 | 2.0197 | 3.1935 | C2 | 2.0197 | 1.1737 | N3 | 3.1935 | 1.1737 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | C2 | N3 | 180.000 |