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 | 3Σ |
hartrees | |
---|---|
Energy at 0K | -1947.834804 |
Energy at 298.15K | -1947.833848 |
HF Energy | -1947.728088 |
Nuclear repulsion energy | 39.790818 |
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 | 534 | 534 |
B |
---|
0.41795 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.775 |
Ga2 | 0.000 | 0.000 | 0.286 |
B1 | Ga2 | |
---|---|---|
B1 | 2.0613 | Ga2 | 2.0613 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | -0.343 | |||
2 | Ga | 0.343 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 33.493 |
---|---|
(<r2>)1/2 | 5.787 |