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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-208.974717
Energy at 298.15K-208.975181
HF Energy-208.669477
Nuclear repulsion energy48.534325
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/LANL2DZ
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 700 674 27.60      
2 A1 262 252 8.80      
3 B2 689 664 59.64      

Unscaled Zero Point Vibrational Energy (zpe) 825.2 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 794.7 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/LANL2DZ
ABC
0.73286 0.24977 0.18628

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.609
F2 0.000 1.333 -0.542
F3 0.000 -1.333 -0.542

Atom - Atom Distances (Å)
  S1 F2 F3
S11.76101.7610
F21.76102.6655
F31.76102.6655

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 98.371
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability