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 | -50.481232 |
Energy at 298.15K | -50.480285 |
HF Energy | -50.400200 |
Nuclear repulsion energy | 15.231205 |
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 | 2859 | 2859 | 0.00 | |||
2 | Σg | 1268 | 1268 | 0.00 | |||
3 | Σu | 2817 | 2817 | 0.00 | |||
4 | Πg | 139 | 139 | 0.00 | |||
4 | Πg | 139 | 139 | 0.00 | |||
5 | Πu | 590 | 590 | 0.00 | |||
5 | Πu | 590 | 590 | 0.00 |
B |
---|
0.82383 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.764 |
B2 | 0.000 | 0.000 | -0.764 |
H3 | 0.000 | 0.000 | 1.944 |
H4 | 0.000 | 0.000 | -1.944 |
B1 | B2 | H3 | H4 | |
---|---|---|---|---|
B1 | 1.5274 | 1.1808 | 2.7081 | B2 | 1.5274 | 2.7081 | 1.1808 | H3 | 1.1808 | 2.7081 | 3.8889 | H4 | 2.7081 | 1.1808 | 3.8889 |
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 | -0.101 | |||
2 | B | -0.101 | |||
3 | H | 0.101 | |||
4 | H | 0.101 |
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> | 21.892 |
---|---|
(<r2>)1/2 | 4.679 |