All results from a given calculation for SiH3F (monofluorosilane)
using model chemistry: MP4=FULL/aug-cc-pV(T+d)Z
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at MP4=FULL/aug-cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -390.791840 |
| Energy at 298.15K | |
| HF Energy | -390.233251 |
| Nuclear repulsion energy | 63.142863 |
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 MP4=FULL/aug-cc-pV(T+d)Z
Geometric Data calculated at MP4=FULL/aug-cc-pV(T+d)Z
Point Group is C3v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.501 |
| F2 |
0.000 |
0.000 |
-1.100 |
| H3 |
0.000 |
1.396 |
0.963 |
| H4 |
-1.209 |
-0.698 |
0.963 |
| H5 |
1.209 |
-0.698 |
0.963 |
Atom - Atom Distances (Å)
| |
Si1 |
F2 |
H3 |
H4 |
H5 |
| Si1 | | 1.6015 | 1.4702 | 1.4702 | 1.4702 |
F2 | 1.6015 | | 2.4913 | 2.4913 | 2.4913 | H3 | 1.4702 | 2.4913 | | 2.4174 | 2.4174 | H4 | 1.4702 | 2.4913 | 2.4174 | | 2.4174 | H5 | 1.4702 | 2.4913 | 2.4174 | 2.4174 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| F2 |
Si1 |
H3 |
108.321 |
|
F2 |
Si1 |
H4 |
108.321 |
| F2 |
Si1 |
H5 |
108.321 |
|
H3 |
Si1 |
H4 |
110.596 |
| H3 |
Si1 |
H5 |
110.596 |
|
H4 |
Si1 |
H5 |
110.596 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability