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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-596.817466
Energy at 298.15K-596.818141
HF Energy-596.324778
Nuclear repulsion energy111.107883
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/6-31+G**
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 845 796 85.17      
2 A1 346 326 7.15      
3 B2 822 775 151.37      

Unscaled Zero Point Vibrational Energy (zpe) 1006.6 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 948.5 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/6-31+G**
ABC
0.84200 0.29614 0.21908

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.568
F2 0.000 1.224 -0.505
F3 0.000 -1.224 -0.505

Atom - Atom Distances (Å)
  S1 F2 F3
S11.62831.6283
F21.62832.4480
F31.62832.4480

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 97.478
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability