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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-2533.743774
Energy at 298.15K-2533.743252
HF Energy-2532.735056
Nuclear repulsion energy326.009038
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/Def2TZVPP
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 755 719 76.93      
2 A1 345 328 26.36      
3 E 717 683 136.71      
3 E 717 683 136.71      
4 E 267 254 5.29      
4 E 267 254 5.29      

Unscaled Zero Point Vibrational Energy (zpe) 1534.7 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1460.2 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/Def2TZVPP
ABC
0.19494 0.19494 0.13708

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

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 -0.475
F3 1.301 -0.751 -0.475
F4 -1.301 -0.751 -0.475

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.73311.73311.7331
F21.73312.60212.6021
F31.73312.60212.6021
F41.73312.60212.6021

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 97.305 F2 As1 F4 97.305
F3 As1 F4 97.305
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability