return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-2533.278389
Energy at 298.15K-2533.277834
Nuclear repulsion energy320.309714
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 CCSD(T)=FULL/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 746 719        
2 A1 333 321        
3 E 727 701        
3 E 727 701        
4 E 257 247        
4 E 257 247        

Unscaled Zero Point Vibrational Energy (zpe) 1523.4 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1467.4 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 CCSD(T)=FULL/cc-pVDZ
ABC
0.18826 0.18826 0.13213

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.401
F2 0.000 1.496 -0.491
F3 1.296 -0.748 -0.491
F4 -1.296 -0.748 -0.491

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.74191.74191.7419
F21.74192.59142.5914
F31.74192.59142.5914
F41.74192.59142.5914

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 96.124 F2 As1 F4 96.124
F3 As1 F4 96.124
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability