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

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-593.780524
Energy at 298.15K-593.781217
HF Energy-593.417583
Nuclear repulsion energy111.364413
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/3-21G*
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 858 821 37.05      
2 A1 346 331 9.88      
3 B2 874 836 68.77      

Unscaled Zero Point Vibrational Energy (zpe) 1039.2 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 994.0 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/3-21G*
ABC
0.87913 0.29111 0.21869

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.556
F2 0.000 1.235 -0.495
F3 0.000 -1.235 -0.495

Atom - Atom Distances (Å)
  S1 F2 F3
S11.62121.6212
F21.62122.4690
F31.62122.4690

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 99.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability