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

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-304.832446
Energy at 298.15K-304.831613
Nuclear repulsion energy87.810235
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 MP2/SDD
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 654 631 56.63      
2 A1 291 281 35.85      
3 E 635 613 98.27      
3 E 635 613 98.27      
4 E 227 219 8.43      
4 E 227 219 8.43      

Unscaled Zero Point Vibrational Energy (zpe) 1333.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1287.3 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 MP2/SDD
ABC
0.17702 0.17702 0.12387

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.412
F2 0.000 1.545 -0.504
F3 1.338 -0.773 -0.504
F4 -1.338 -0.773 -0.504

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.79651.79651.7965
F21.79652.67642.6764
F31.79652.67642.6764
F41.79652.67642.6764

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 96.297 F2 As1 F4 96.297
F3 As1 F4 96.297
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability