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

using model chemistry: MP2=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-2531.049104
Energy at 298.15K-2531.048621
HF Energy-2530.378962
Nuclear repulsion energy325.187540
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=FULL/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 796 750 63.49      
2 A1 344 324 27.04      
3 E 786 740 105.81      
3 E 786 740 105.81      
4 E 263 248 5.31      
4 E 263 248 5.31      

Unscaled Zero Point Vibrational Energy (zpe) 1618.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1525.0 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=FULL/6-31G*
ABC
0.19398 0.19398 0.13632

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.387
F2 0.000 1.504 -0.473
F3 1.302 -0.752 -0.473
F4 -1.302 -0.752 -0.473

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.73181.73181.7318
F21.73182.60432.6043
F31.73182.60432.6043
F41.73182.60432.6043

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 97.510 F2 As1 F4 97.510
F3 As1 F4 97.510
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability