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

using model chemistry: QCISD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-2531.012892
Energy at 298.15K-2531.012418
Nuclear repulsion energy324.833269
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/6-31G**
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 794 747 64.02      
2 A1 346 325 28.23      
3 E 784 738 105.31      
3 E 784 738 105.31      
4 E 263 248 5.52      
4 E 263 248 5.52      

Unscaled Zero Point Vibrational Energy (zpe) 1616.5 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 1521.8 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/6-31G**
ABC
0.19340 0.19340 0.13640

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.398
F2 0.000 1.473 -0.487
F3 1.275 -0.736 -0.487
F4 -1.275 -0.736 -0.487

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.71821.71821.7182
F21.71822.55062.5506
F31.71822.55062.5506
F41.71822.55062.5506

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 95.845 F2 As1 F4 95.845
F3 As1 F4 95.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability