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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-596.919070
Energy at 298.15K-596.919715
HF Energy-596.378385
Nuclear repulsion energy111.362304
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 MP2/6-311G**
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 807 767 68.45      
2 A1 337 320 7.92      
3 B2 786 746 128.15      

Unscaled Zero Point Vibrational Energy (zpe) 964.7 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 916.7 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 MP2/6-311G**
ABC
0.88151 0.29066 0.21859

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.556
F2 0.000 1.235 -0.494
F3 0.000 -1.235 -0.494

Atom - Atom Distances (Å)
  S1 F2 F3
S11.62101.6210
F21.62102.4709
F31.62102.4709

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 99.306
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability