All results from a given calculation for BHF2 (Difluoroborane)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at MP2/6-31+G**
| | hartrees |
| Energy at 0K | -224.704875 |
| Energy at 298.15K | |
| HF Energy | -224.272262 |
| Nuclear repulsion energy | 61.074386 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| B1 |
0.000 |
0.000 |
0.464 |
| H2 |
0.000 |
0.000 |
1.644 |
| F3 |
0.000 |
1.144 |
-0.220 |
| F4 |
0.000 |
-1.144 |
-0.220 |
Atom - Atom Distances (Å)
| |
B1 |
H2 |
F3 |
F4 |
| B1 | | 1.1796 | 1.3327 | 1.3327 |
H2 | 1.1796 | | 2.1867 | 2.1867 | F3 | 1.3327 | 2.1867 | | 2.2874 | F4 | 1.3327 | 2.1867 | 2.2874 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H2 |
B1 |
F3 |
120.888 |
|
H2 |
B1 |
F4 |
120.888 |
| F3 |
B1 |
F4 |
118.224 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability