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All results from a given calculation for SF2 (sulfur difluoride)

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-596.925204
Energy at 298.15K-596.925874
HF Energy-596.379002
Nuclear repulsion energy111.910715
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 CCD/6-311G**
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 822 785 70.85      
2 A1 350 334 8.89      
3 B2 802 766 123.76      

Unscaled Zero Point Vibrational Energy (zpe) 986.8 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 942.5 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 CCD/6-311G**
ABC
0.86979 0.29735 0.22159

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.559
F2 0.000 1.221 -0.497
F3 0.000 -1.221 -0.497

Atom - Atom Distances (Å)
  S1 F2 F3
S11.61501.6150
F21.61502.4430
F31.61502.4430

picture of sulfur difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 98.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability