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

using model chemistry: CCD/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-2533.355929
Energy at 298.15K-2533.355365
Nuclear repulsion energy321.862196
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/aug-cc-pVDZ
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 747 720 83.44      
2 A1 333 321 27.35      
3 E 713 688 140.09      
3 E 713 688 140.09      
4 E 255 246 5.53      
4 E 255 246 5.53      

Unscaled Zero Point Vibrational Energy (zpe) 1508.3 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 1454.8 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/aug-cc-pVDZ
ABC
0.18970 0.18970 0.13434

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.404
F2 0.000 1.484 -0.494
F3 1.285 -0.742 -0.494
F4 -1.285 -0.742 -0.494

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.73451.73451.7345
F21.73452.57002.5700
F31.73452.57002.5700
F41.73452.57002.5700

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 95.604 F2 As1 F4 95.604
F3 As1 F4 95.604
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability