All results from a given calculation for BCl3 (Borane, trichloro-)
using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
D3H |
1A1' |
Energy calculated at QCISD(T)=FULL/aug-cc-pVQZ
| | hartrees |
| Energy at 0K | -1404.409469 |
| Energy at 298.15K | |
| HF Energy | -1403.388560 |
| Nuclear repulsion energy | 230.075775 |
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 QCISD(T)=FULL/aug-cc-pVQZ
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVQZ
Point Group is D3h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| B1 |
0.000 |
0.000 |
0.000 |
| Cl2 |
0.000 |
1.738 |
0.000 |
| Cl3 |
1.505 |
-0.869 |
0.000 |
| Cl4 |
-1.505 |
-0.869 |
0.000 |
Atom - Atom Distances (Å)
| |
B1 |
Cl2 |
Cl3 |
Cl4 |
| B1 | | 1.7377 | 1.7377 | 1.7377 |
Cl2 | 1.7377 | | 3.0098 | 3.0098 | Cl3 | 1.7377 | 3.0098 | | 3.0098 | Cl4 | 1.7377 | 3.0098 | 3.0098 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Cl2 |
B1 |
Cl3 |
120.000 |
|
Cl2 |
B1 |
Cl4 |
120.000 |
| Cl3 |
B1 |
Cl4 |
120.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability