Jump to
S2C1
Energy calculated at MP3/6-31G*
| hartrees |
Energy at 0K | -237.111291 |
Energy at 298.15K | -237.111077 |
HF Energy | -236.659578 |
Nuclear repulsion energy | 64.515529 |
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 MP3/6-31G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.603 |
F2 |
0.000 |
1.031 |
-0.201 |
F3 |
0.000 |
-1.031 |
-0.201 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
F3 |
C1 | | 1.3071 | 1.3071 |
F2 | 1.3071 | | 2.0614 | F3 | 1.3071 | 2.0614 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
F3 |
104.094 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/6-31G*
| hartrees |
Energy at 0K | -237.029039 |
Energy at 298.15K | -237.028729 |
Nuclear repulsion energy | 61.901899 |
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 MP3/6-31G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.500 |
F2 |
0.000 |
1.144 |
-0.167 |
F3 |
0.000 |
-1.144 |
-0.167 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
F3 |
C1 | | 1.3239 | 1.3239 |
F2 | 1.3239 | | 2.2883 | F3 | 1.3239 | 2.2883 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
F3 |
119.591 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability