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 | -335.079644 |
Energy at 298.15K | |
HF Energy | -334.282938 |
Nuclear repulsion energy | 58.571908 |
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 | 2191 | 2191 | 431.34 | |||
2 | Σ | 564 | 564 | 189.72 | |||
3 | Π | 109 | 109 | 2.92 | |||
3 | Π | 109 | 109 | 2.92 |
B |
---|
0.19870 |
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 | -1.829 |
Al1 | N2 | C3 | |
---|---|---|---|
Al1 | 1.8542 | 3.0263 | N2 | 1.8542 | 1.1721 | C3 | 3.0263 | 1.1721 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | N2 | C3 | 180.000 |