Jump to
S2C1
Energy calculated at MP4/3-21G
| hartrees |
Energy at 0K | -485.593187 |
Energy at 298.15K | -485.473525 |
HF Energy | -485.299665 |
Nuclear repulsion energy | 98.106222 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at MP4/3-21G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.613 |
F2 |
0.000 |
1.240 |
-0.477 |
F3 |
0.000 |
-1.240 |
-0.477 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
F3 |
Si1 | | 1.6501 | 1.6501 |
F2 | 1.6501 | | 2.4790 | F3 | 1.6501 | 2.4790 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
F3 |
97.381 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP4/3-21G
| hartrees |
Energy at 0K | -485.474516 |
Energy at 298.15K | -485.354753 |
HF Energy | -485.202008 |
Nuclear repulsion energy | 95.604979 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at MP4/3-21G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.508 |
F2 |
0.000 |
1.395 |
-0.395 |
F3 |
0.000 |
-1.395 |
-0.395 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
F3 |
Si1 | | 1.6619 | 1.6619 |
F2 | 1.6619 | | 2.7905 | F3 | 1.6619 | 2.7905 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
F3 |
114.189 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability