All results from a given calculation for BHCl2 (Borane, dichloro-)
using model chemistry: MP2/cc-pV(T+d)Z
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/cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -944.868956 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 111.838039 |
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/cc-pV(T+d)Z
Geometric Data calculated at MP2/cc-pV(T+d)Z
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| B1 |
0.000 |
0.000 |
0.700 |
| H2 |
0.000 |
0.000 |
1.880 |
| Cl3 |
0.000 |
1.509 |
-0.158 |
| Cl4 |
0.000 |
-1.509 |
-0.158 |
Atom - Atom Distances (Å)
| |
B1 |
H2 |
Cl3 |
Cl4 |
| B1 | | 1.1802 | 1.7359 | 1.7359 |
H2 | 1.1802 | | 2.5363 | 2.5363 | Cl3 | 1.7359 | 2.5363 | | 3.0176 | Cl4 | 1.7359 | 2.5363 | 3.0176 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H2 |
B1 |
Cl3 |
119.640 |
|
H2 |
B1 |
Cl4 |
119.640 |
| Cl3 |
B1 |
Cl4 |
120.721 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability