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 | -334.585548 |
Energy at 298.15K | |
HF Energy | -334.243192 |
Nuclear repulsion energy | 57.016028 |
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 | 2037 | 1942 | ||||
2 | Σ | 530 | 505 | ||||
3 | Π | 93 | 89 | ||||
3 | Π | 93 | 89 |
B |
---|
0.18835 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 1.230 |
N2 | 0.000 | 0.000 | -0.674 |
C3 | 0.000 | 0.000 | -1.879 |
Al1 | N2 | C3 | |
---|---|---|---|
Al1 | 1.9038 | 3.1086 | N2 | 1.9038 | 1.2048 | C3 | 3.1086 | 1.2048 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | N2 | C3 | 180.000 |