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

using model chemistry: CISD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-596.747350
Energy at 298.15K-596.748054
HF Energy-596.311384
Nuclear repulsion energy112.249885
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/6-31G*
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 893 826 71.18      
2 A1 350 324 7.98      
3 B2 881 816 126.33      

Unscaled Zero Point Vibrational Energy (zpe) 1061.8 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 983.1 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/6-31G*
ABC
0.87594 0.29898 0.22290

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.557
F2 0.000 1.218 -0.495
F3 0.000 -1.218 -0.495

Atom - Atom Distances (Å)
  S1 F2 F3
S11.61011.6101
F21.61012.4363
F31.61012.4363

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 98.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability