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All results from a given calculation for AsF3 (Arsenic trifluoride)

using model chemistry: CCD/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 CCD/cc-pVTZ
 hartrees
Energy at 0K-2533.703725
Energy at 298.15K-2533.703290
Nuclear repulsion energy328.834915
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 CCD/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 784 732 81.25      
2 A1 360 336 30.82      
3 E 749 700 133.37      
3 E 749 700 133.37      
4 E 277 259 5.84      
4 E 277 259 5.84      

Unscaled Zero Point Vibrational Energy (zpe) 1599.0 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 1493.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/cc-pVTZ
ABC
0.19818 0.19818 0.13981

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.394
F2 0.000 1.455 -0.481
F3 1.260 -0.727 -0.481
F4 -1.260 -0.727 -0.481

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.69731.69731.6973
F21.69732.51932.5193
F31.69732.51932.5193
F41.69732.51932.5193

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 95.828 F2 As1 F4 95.828
F3 As1 F4 95.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability