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 | -50.598045 |
Energy at 298.15K | -50.598104 |
HF Energy | -50.435767 |
Nuclear repulsion energy | 15.389261 |
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 | 2872 | 2872 | 0.00 | |||
2 | Σg | 1275 | 1275 | 0.00 | |||
3 | Σu | 2831 | 2831 | 0.00 | |||
4 | Πg | 574 | 574 | 0.00 | |||
4 | Πg | 574 | 574 | 0.00 | |||
5 | Πu | 633 | 633 | 0.00 | |||
5 | Πu | 633 | 633 | 0.00 |
B |
---|
0.84186 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.755 |
B2 | 0.000 | 0.000 | -0.755 |
H3 | 0.000 | 0.000 | 1.926 |
H4 | 0.000 | 0.000 | -1.926 |
B1 | B2 | H3 | H4 | |
---|---|---|---|---|
B1 | 1.5096 | 1.1716 | 2.6812 | B2 | 1.5096 | 2.6812 | 1.1716 | H3 | 1.1716 | 2.6812 | 3.8527 | H4 | 2.6812 | 1.1716 | 3.8527 |
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 | 0.195 | |||
2 | B | 0.195 | |||
3 | H | -0.195 | |||
4 | H | -0.195 |
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> | 21.718 |
---|---|
(<r2>)1/2 | 4.660 |