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 | -50.554181 |
Energy at 298.15K | -50.553843 |
HF Energy | -50.421982 |
Nuclear repulsion energy | 15.367715 |
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 | 2916 | 2916 | 0.00 | |||
2 | Σg | 1286 | 1286 | 0.00 | |||
3 | Σu | 2876 | 2876 | 0.00 | |||
4 | Πg | 357 | 357 | 0.00 | |||
4 | Πg | 357 | 357 | 0.00 | |||
5 | Πu | 604 | 604 | 0.00 | |||
5 | Πu | 604 | 604 | 0.00 |
B |
---|
0.83882 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.757 |
B2 | 0.000 | 0.000 | -0.757 |
H3 | 0.000 | 0.000 | 1.928 |
H4 | 0.000 | 0.000 | -1.928 |
B1 | B2 | H3 | H4 | |
---|---|---|---|---|
B1 | 1.5134 | 1.1708 | 2.6842 | B2 | 1.5134 | 2.6842 | 1.1708 | H3 | 1.1708 | 2.6842 | 3.8550 | H4 | 2.6842 | 1.1708 | 3.8550 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H4 | 180.000 | B2 | B1 | H3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | -0.039 | |||
2 | B | -0.039 | |||
3 | H | 0.039 | |||
4 | H | 0.039 |
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> | 21.853 |
---|---|
(<r2>)1/2 | 4.675 |