All results from a given calculation for SiHF3 (trifluorosilane)
using model chemistry: QCISD(T)=FULL/daug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at QCISD(T)=FULL/daug-cc-pVTZ
| hartrees |
Energy at 0K | -589.226074 |
Energy at 298.15K | |
HF Energy | -588.184089 |
Nuclear repulsion energy | 188.127020 |
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/daug-cc-pVTZ
Geometric Data calculated at QCISD(T)=FULL/daug-cc-pVTZ
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.324 |
H2 |
0.000 |
0.000 |
1.777 |
F3 |
0.000 |
1.474 |
-0.234 |
F4 |
1.277 |
-0.737 |
-0.234 |
F5 |
-1.277 |
-0.737 |
-0.234 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
F3 |
F4 |
F5 |
Si1 | | 1.4533 | 1.5759 | 1.5759 | 1.5759 |
H2 | 1.4533 | | 2.4930 | 2.4930 | 2.4930 | F3 | 1.5759 | 2.4930 | | 2.5533 | 2.5533 | F4 | 1.5759 | 2.4930 | 2.5533 | | 2.5533 | F5 | 1.5759 | 2.4930 | 2.5533 | 2.5533 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
F3 |
110.704 |
|
H2 |
Si1 |
F4 |
110.704 |
H2 |
Si1 |
F5 |
110.704 |
|
F3 |
Si1 |
F4 |
108.211 |
F3 |
Si1 |
F5 |
108.211 |
|
F4 |
Si1 |
F5 |
108.211 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability