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

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-2533.250589
Energy at 298.15K-2533.250045
Nuclear repulsion energy320.619485
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 QCISD/cc-pVDZ
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 749 719 65.19      
2 A1 336 322 31.60      
3 E 729 700 108.33      
3 E 729 700 108.33      
4 E 259 248 6.67      
4 E 259 248 6.67      

Unscaled Zero Point Vibrational Energy (zpe) 1530.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1468.3 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 QCISD/cc-pVDZ
ABC
0.18853 0.18853 0.13261

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.402
F2 0.000 1.493 -0.492
F3 1.293 -0.747 -0.492
F4 -1.293 -0.747 -0.492

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.74041.74041.7404
F21.74042.58682.5868
F31.74042.58682.5868
F41.74042.58682.5868

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 96.000 F2 As1 F4 96.000
F3 As1 F4 96.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability