All results from a given calculation for BH3PH3 (borane phosphine)
using model chemistry: CCSD(T)/aug-cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at CCSD(T)/aug-cc-pVQZ
| hartrees |
Energy at 0K | -369.293622 |
Energy at 298.15K | |
HF Energy | -368.912969 |
Nuclear repulsion energy | 59.231324 |
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 CCSD(T)/aug-cc-pVQZ
Geometric Data calculated at CCSD(T)/aug-cc-pVQZ
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.385 |
P2 |
0.000 |
0.000 |
0.553 |
H3 |
0.000 |
-1.174 |
-1.665 |
H4 |
-1.017 |
0.587 |
-1.665 |
H5 |
1.017 |
0.587 |
-1.665 |
H6 |
0.000 |
1.242 |
1.207 |
H7 |
-1.076 |
-0.621 |
1.207 |
H8 |
1.076 |
-0.621 |
1.207 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 | | 1.9384 | 1.2067 | 1.2067 | 1.2067 | 2.8740 | 2.8740 | 2.8740 |
P2 | 1.9384 | | 2.5097 | 2.5097 | 2.5097 | 1.4035 | 1.4035 | 1.4035 | H3 | 1.2067 | 2.5097 | | 2.0331 | 2.0331 | 3.7527 | 3.1159 | 3.1159 | H4 | 1.2067 | 2.5097 | 2.0331 | | 2.0331 | 3.1159 | 3.1159 | 3.7527 | H5 | 1.2067 | 2.5097 | 2.0331 | 2.0331 | | 3.1159 | 3.7527 | 3.1159 | H6 | 2.8740 | 1.4035 | 3.7527 | 3.1159 | 3.1159 | | 2.1515 | 2.1515 | H7 | 2.8740 | 1.4035 | 3.1159 | 3.1159 | 3.7527 | 2.1515 | | 2.1515 | H8 | 2.8740 | 1.4035 | 3.1159 | 3.7527 | 3.1159 | 2.1515 | 2.1515 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
P2 |
H6 |
117.741 |
|
B1 |
P2 |
H7 |
117.741 |
B1 |
P2 |
H8 |
117.741 |
|
P2 |
B1 |
H3 |
103.412 |
P2 |
B1 |
H4 |
103.412 |
|
P2 |
B1 |
H5 |
103.412 |
H3 |
B1 |
H4 |
114.790 |
|
H3 |
B1 |
H5 |
114.790 |
H4 |
B1 |
H5 |
114.790 |
|
H6 |
P2 |
H7 |
100.079 |
H6 |
P2 |
H8 |
100.079 |
|
H7 |
P2 |
H8 |
100.079 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability