return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-596.529673
Energy at 298.15K-596.530203
HF Energy-596.212759
Nuclear repulsion energy103.836092
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/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 747 717 17.75      
2 A1 272 261 9.61      
3 B2 760 729 34.14      

Unscaled Zero Point Vibrational Energy (zpe) 889.2 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 853.2 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/6-31G
ABC
0.74114 0.25749 0.19110

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.606
F2 0.000 1.313 -0.539
F3 0.000 -1.313 -0.539

Atom - Atom Distances (Å)
  S1 F2 F3
S11.74161.7416
F21.74162.6253
F31.74162.6253

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 97.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability