return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SF2 (sulfur difluoride)

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-596.963440
Energy at 298.15K-596.964136
HF Energy-596.416573
Nuclear repulsion energy112.085308
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 MP3/TZVP
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 851 796 80.73      
2 A1 360 337 7.21      
3 B2 824 771 142.01      

Unscaled Zero Point Vibrational Energy (zpe) 1017.5 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 951.5 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 MP3/TZVP
ABC
0.85267 0.30223 0.22314

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.565
F2 0.000 1.212 -0.502
F3 0.000 -1.212 -0.502

Atom - Atom Distances (Å)
  S1 F2 F3
S11.61451.6145
F21.61452.4232
F31.61452.4232

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 97.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability