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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-2531.073481
Energy at 298.15K-2531.073022
Nuclear repulsion energy322.816883
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 MP2/6-31+G**
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 760 715 80.09      
2 A1 363 342 25.89      
3 E 738 694 140.42      
3 E 738 694 140.42      
4 E 279 262 5.63      
4 E 279 262 5.63      

Unscaled Zero Point Vibrational Energy (zpe) 1578.3 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1484.6 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 MP2/6-31+G**
ABC
0.19099 0.19099 0.13476

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.401
F2 0.000 1.481 -0.490
F3 1.283 -0.741 -0.490
F4 -1.283 -0.741 -0.490

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.72901.72901.7290
F21.72902.56602.5660
F31.72902.56602.5660
F41.72902.56602.5660

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 95.815 F2 As1 F4 95.815
F3 As1 F4 95.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability