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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-2533.744866
Energy at 298.15K-2533.744377
Nuclear repulsion energy327.101000
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)/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 763 744        
2 A1 349 340        
3 E 732 714        
3 E 732 714        
4 E 270 263        
4 E 270 263        

Unscaled Zero Point Vibrational Energy (zpe) 1557.5 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 1518.3 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 CCSD(T)/cc-pVTZ
ABC
0.19621 0.19621 0.13807

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.394
F2 0.000 1.464 -0.482
F3 1.268 -0.732 -0.482
F4 -1.268 -0.732 -0.482

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.70601.70601.7060
F21.70602.53512.5351
F31.70602.53512.5351
F41.70602.53512.5351

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 95.972 F2 As1 F4 95.972
F3 As1 F4 95.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability