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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2533.758209
Energy at 298.15K-2533.757677
HF Energy-2532.764878
Nuclear repulsion energy326.189035
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/aug-cc-pVTZ
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 751 716 74.51      
2 A1 340 324 25.14      
3 E 717 683 134.56      
3 E 717 683 134.56      
4 E 263 251 5.01      
4 E 263 251 5.01      

Unscaled Zero Point Vibrational Energy (zpe) 1524.8 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 1453.0 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/aug-cc-pVTZ
ABC
0.19497 0.19497 0.13767

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.389
F2 0.000 1.502 -0.476
F3 1.301 -0.751 -0.476
F4 -1.301 -0.751 -0.476

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.73321.73321.7332
F21.73322.60182.6018
F31.73322.60182.6018
F41.73322.60182.6018

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 97.279 F2 As1 F4 97.279
F3 As1 F4 97.279
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability