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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-2531.003611
Energy at 298.15K-2531.003118
HF Energy-2530.378375
Nuclear repulsion energy324.325869
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 MP2/6-31G*
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 793 748 63.81      
2 A1 342 323 27.32      
3 E 781 737 106.28      
3 E 781 737 106.28      
4 E 261 247 5.36      
4 E 261 247 5.36      

Unscaled Zero Point Vibrational Energy (zpe) 1610.4 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1518.6 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 MP2/6-31G*
ABC
0.19305 0.19305 0.13537

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.389
F2 0.000 1.502 -0.475
F3 1.301 -0.751 -0.475
F4 -1.301 -0.751 -0.475

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.73321.73321.7332
F21.73322.60232.6023
F31.73322.60232.6023
F41.73322.60232.6023

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 97.304 F2 As1 F4 97.304
F3 As1 F4 97.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability