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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-2530.534678
Energy at 298.15K-2530.534046
Nuclear repulsion energy316.057120
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 726 694 52.39      
2 A1 317 303 39.56      
3 E 726 694 84.10      
3 E 726 694 84.10      
4 E 242 232 8.23      
4 E 242 232 8.23      

Unscaled Zero Point Vibrational Energy (zpe) 1489.2 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1424.8 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 MP2/6-31G
ABC
0.18312 0.18312 0.12905

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 0.409
F2 0.000 1.514 -0.500
F3 1.311 -0.757 -0.500
F4 -1.311 -0.757 -0.500

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.76581.76581.7658
F21.76582.62212.6221
F31.76582.62212.6221
F41.76582.62212.6221

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 95.885 F2 As1 F4 95.885
F3 As1 F4 95.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability