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

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-77.974587
Energy at 298.15K-77.973700
Nuclear repulsion energy59.415432
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/CEP-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 628 606 59.19      
2 A1 281 271 32.86      
3 E 623 602 100.96      
3 E 623 602 100.96      
4 E 221 213 7.40      
4 E 221 213 7.40      

Unscaled Zero Point Vibrational Energy (zpe) 1297.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1253.6 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/CEP-31G
ABC
0.17304 0.17304 0.12186

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.420
F2 0.000 1.558 -0.514
F3 1.349 -0.779 -0.514
F4 -1.349 -0.779 -0.514

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.81661.81661.8166
F21.81662.69842.6984
F31.81662.69842.6984
F41.81662.69842.6984

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 95.927 F2 As1 F4 95.927
F3 As1 F4 95.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability