All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)
using model chemistry: MP3=FULL/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP3=FULL/6-31+G**
| hartrees |
Energy at 0K | -511.385022 |
Energy at 298.15K | |
HF Energy | -510.363467 |
Nuclear repulsion energy | 279.025613 |
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=FULL/6-31+G**
Geometric Data calculated at MP3=FULL/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.302 |
0.199 |
0.000 |
O2 |
-1.068 |
0.331 |
0.000 |
F3 |
-1.533 |
-0.989 |
0.000 |
F4 |
0.760 |
1.441 |
0.000 |
F5 |
0.760 |
-0.439 |
1.082 |
F6 |
0.760 |
-0.439 |
-1.082 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
F4 |
F5 |
F6 |
C1 | | 1.3769 | 2.1866 | 1.3234 | 1.3374 | 1.3374 |
O2 | 1.3769 | | 1.3995 | 2.1391 | 2.2602 | 2.2602 | F3 | 2.1866 | 1.3995 | | 3.3414 | 2.5950 | 2.5950 | F4 | 1.3234 | 2.1391 | 3.3414 | | 2.1694 | 2.1694 | F5 | 1.3374 | 2.2602 | 2.5950 | 2.1694 | | 2.1643 | F6 | 1.3374 | 2.2602 | 2.5950 | 2.1694 | 2.1643 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
F3 |
103.913 |
|
O2 |
C1 |
F4 |
104.763 |
O2 |
C1 |
F5 |
112.748 |
|
O2 |
C1 |
F6 |
112.748 |
F4 |
C1 |
F5 |
109.231 |
|
F4 |
C1 |
F6 |
109.231 |
F5 |
C1 |
F6 |
108.017 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability