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

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-2531.381600
Energy at 298.15K-2531.381197
HF Energy-2530.573469
Nuclear repulsion energy328.556248
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(2df,p)
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 800 756 65.89      
2 A1 362 342 25.48      
3 E 776 733 109.31      
3 E 776 733 109.31      
4 E 283 267 4.58      
4 E 283 267 4.58      

Unscaled Zero Point Vibrational Energy (zpe) 1640.2 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1549.2 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(2df,p)
ABC
0.19799 0.19799 0.13923

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.381
F2 0.000 1.507 -0.465
F3 1.305 -0.754 -0.465
F4 -1.305 -0.754 -0.465

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.72831.72831.7283
F21.72832.61052.6105
F31.72832.61052.6105
F41.72832.61052.6105

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 98.087 F2 As1 F4 98.087
F3 As1 F4 98.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability