All results from a given calculation for SiH3F (monofluorosilane)
using model chemistry: CCSD/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/aug-cc-pVQZ
| hartrees |
Energy at 0K | -390.682160 |
Energy at 298.15K | |
HF Energy | -390.242685 |
Nuclear repulsion energy | 63.193372 |
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/aug-cc-pVQZ
Geometric Data calculated at CCSD/aug-cc-pVQZ
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.500 |
F2 |
0.000 |
0.000 |
-1.098 |
H3 |
0.000 |
1.400 |
0.962 |
H4 |
-1.213 |
-0.700 |
0.962 |
H5 |
1.213 |
-0.700 |
0.962 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
H3 |
H4 |
H5 |
Si1 | | 1.5977 | 1.4747 | 1.4747 | 1.4747 |
F2 | 1.5977 | | 2.4910 | 2.4910 | 2.4910 | H3 | 1.4747 | 2.4910 | | 2.4254 | 2.4254 | H4 | 1.4747 | 2.4910 | 2.4254 | | 2.4254 | H5 | 1.4747 | 2.4910 | 2.4254 | 2.4254 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
H3 |
108.275 |
|
F2 |
Si1 |
H4 |
108.275 |
F2 |
Si1 |
H5 |
108.275 |
|
H3 |
Si1 |
H4 |
110.641 |
H3 |
Si1 |
H5 |
110.641 |
|
H4 |
Si1 |
H5 |
110.641 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability