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 | -334.551957 |
Energy at 298.15K | |
HF Energy | -334.223250 |
Nuclear repulsion energy | 57.776269 |
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 | 2113 | 2012 | 362.38 | |||
2 | Σ | 561 | 534 | 175.38 | |||
3 | Π | 128 | 122 | 0.81 | |||
3 | Π | 128 | 122 | 0.81 |
B |
---|
0.19365 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 1.212 |
N2 | 0.000 | 0.000 | -0.661 |
C3 | 0.000 | 0.000 | -1.855 |
Al1 | N2 | C3 | |
---|---|---|---|
Al1 | 1.8738 | 3.0674 | N2 | 1.8738 | 1.1936 | C3 | 3.0674 | 1.1936 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | N2 | C3 | 180.000 |