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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-2530.933977
Energy at 298.15K-2530.933563
Nuclear repulsion energy327.342475
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 CISD/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 824 763 75.35      
2 A1 360 333 32.37      
3 E 807 747 117.31      
3 E 807 747 117.31      
4 E 274 254 6.17      
4 E 274 254 6.17      

Unscaled Zero Point Vibrational Energy (zpe) 1673.0 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1548.9 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 CISD/6-31G*
ABC
0.19628 0.19628 0.13881

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.397
F2 0.000 1.460 -0.485
F3 1.264 -0.730 -0.485
F4 -1.264 -0.730 -0.485

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.70531.70531.7053
F21.70532.52832.5283
F31.70532.52832.5283
F41.70532.52832.5283

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 95.685 F2 As1 F4 95.685
F3 As1 F4 95.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability