All results from a given calculation for AsF3 (Arsenic trifluoride)
using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2533.894464 |
Energy at 298.15K | |
Nuclear repulsion energy | 328.375975 |
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 CCSD(T)=FULL/aug-cc-pVTZ
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.401 |
F2 |
0.000 |
1.450 |
-0.490 |
F3 |
1.255 |
-0.725 |
-0.490 |
F4 |
-1.255 |
-0.725 |
-0.490 |
Atom - Atom Distances (Å)
|
As1 |
F2 |
F3 |
F4 |
As1 | | 1.7012 | 1.7012 | 1.7012 |
F2 | 1.7012 | | 2.5109 | 2.5109 | F3 | 1.7012 | 2.5109 | | 2.5109 | F4 | 1.7012 | 2.5109 | 2.5109 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
As1 |
F3 |
95.120 |
|
F2 |
As1 |
F4 |
95.120 |
F3 |
As1 |
F4 |
95.120 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability