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

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-597.242159
Energy at 298.15K-597.242846
HF Energy-596.444144
Nuclear repulsion energy112.891603
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 CCSD(T)=FULL/aug-cc-pVTZ
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 847 816        
2 A1 351 339        
3 B2 819 789        

Unscaled Zero Point Vibrational Energy (zpe) 1008.4 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 971.8 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 CCSD(T)=FULL/aug-cc-pVTZ
ABC
0.87081 0.30542 0.22612

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.559
F2 0.000 1.205 -0.497
F3 0.000 -1.205 -0.497

Atom - Atom Distances (Å)
  S1 F2 F3
S11.60241.6024
F21.60242.4105
F31.60242.4105

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 97.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability