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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 energy328.375975
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
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
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
As11.70121.70121.7012
F21.70122.51092.5109
F31.70122.51092.5109
F41.70122.51092.5109

picture of Arsenic trifluoride state 1 conformation 1
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