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: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.146301
HF Energy-0.146301
Nuclear repulsion energy69.763902
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 PM3
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 759 739 18.65 11.25 0.19 0.31
2 A1 308 300 10.09 1.68 0.54 0.70
3 B2 736 717 54.58 9.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 901.4 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 877.9 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 PM3
ABC
0.90071 0.32730 0.24006

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.550
F2 0.000 1.164 -0.489
F3 0.000 -1.164 -0.489

Atom - Atom Distances (Å)
  S1 F2 F3
S11.56001.5600
F21.56002.3285
F31.56002.3285

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 96.550
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability