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 | D*H | 3Σg |
hartrees | |
---|---|
Energy at 0K | -48.907484 |
Energy at 298.15K | -48.905068 |
HF Energy | -48.795875 |
Nuclear repulsion energy | 8.174176 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 1068 | 1068 |
B |
---|
1.16985 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.809 |
B2 | 0.000 | 0.000 | -0.809 |
B1 | B2 | |
---|---|---|
B1 | 1.6180 | B2 | 1.6180 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | 0.000 | |||
2 | B | 0.000 |
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> | 15.049 |
---|---|
(<r2>)1/2 | 3.879 |