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 | -334.561111 |
Energy at 298.15K | |
HF Energy | -334.227264 |
Nuclear repulsion energy | 53.945221 |
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 | 2235 | 2138 | 81.80 | |||
2 | Σ | 459 | 439 | 147.65 | |||
3 | Π | 169 | 161 | 4.31 | |||
3 | Π | 169 | 161 | 4.31 |
B |
---|
0.16161 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 1.342 |
C2 | 0.000 | 0.000 | -0.708 |
N3 | 0.000 | 0.000 | -1.885 |
Al1 | C2 | N3 | |
---|---|---|---|
Al1 | 2.0498 | 3.2267 | C2 | 2.0498 | 1.1769 | N3 | 3.2267 | 1.1769 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | C2 | N3 | 180.000 |