All results from a given calculation for CF3CN (Acetonitrile, trifluoro-)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -429.385319 |
Energy at 298.15K | |
HF Energy | -428.477324 |
Nuclear repulsion energy | 231.023842 |
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 C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.293 |
C2 |
0.000 |
0.000 |
1.130 |
N3 |
0.000 |
0.000 |
2.333 |
F4 |
0.000 |
1.339 |
-0.791 |
F5 |
1.160 |
-0.670 |
-0.791 |
F6 |
-1.160 |
-0.670 |
-0.791 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
F4 |
F5 |
F6 |
C1 | | 1.4233 | 2.6258 | 1.4290 | 1.4290 | 1.4290 |
C2 | 1.4233 | | 1.2025 | 2.3422 | 2.3422 | 2.3422 | N3 | 2.6258 | 1.2025 | | 3.3989 | 3.3989 | 3.3989 | F4 | 1.4290 | 2.3422 | 3.3989 | | 2.3198 | 2.3198 | F5 | 1.4290 | 2.3422 | 3.3989 | 2.3198 | | 2.3198 | F6 | 1.4290 | 2.3422 | 3.3989 | 2.3198 | 2.3198 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
180.000 |
|
C2 |
C1 |
F4 |
110.401 |
C2 |
C1 |
F5 |
110.401 |
|
C2 |
C1 |
F6 |
110.401 |
F4 |
C1 |
F5 |
108.526 |
|
F4 |
C1 |
F6 |
108.526 |
F5 |
C1 |
F6 |
108.526 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability