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 SF2 (sulfur difluoride)

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-596.877039
Energy at 298.15K-596.877731
HF Energy-596.379673
Nuclear repulsion energy112.642504
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 CISD/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 850 787 79.87      
2 A1 359 332 9.31      
3 B2 827 765 137.10      

Unscaled Zero Point Vibrational Energy (zpe) 1018.1 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 942.1 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 CISD/6-311G*
ABC
0.88148 0.30120 0.22449

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.556
F2 0.000 1.214 -0.494
F3 0.000 -1.214 -0.494

Atom - Atom Distances (Å)
  S1 F2 F3
S11.60451.6045
F21.60452.4273
F31.60452.4273

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 98.297
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability