Jump to
S2C1
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -237.130404 |
Energy at 298.15K | -237.130183 |
HF Energy | -236.670412 |
Nuclear repulsion energy | 64.384389 |
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 MP3/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.603 |
F2 |
0.000 |
1.033 |
-0.201 |
F3 |
0.000 |
-1.033 |
-0.201 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
F3 |
C1 | | 1.3095 | 1.3095 |
F2 | 1.3095 | | 2.0666 | F3 | 1.3095 | 2.0666 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
F3 |
104.201 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -237.029039 |
Energy at 298.15K | |
HF Energy | -236.608074 |
Nuclear repulsion energy | 61.902299 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.494 |
F2 |
0.000 |
1.145 |
-0.165 |
F3 |
0.000 |
-1.145 |
-0.165 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
F3 |
C1 | | 1.3212 | 1.3212 |
F2 | 1.3212 | | 2.2898 | F3 | 1.3212 | 2.2898 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
F3 |
120.126 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability