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

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-597.133823
Energy at 298.15K-597.134540
HF Energy-596.450299
Nuclear repulsion energy113.924119
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/Def2TZVPP
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 875 875 84.52      
2 A1 368 368 5.00      
3 B2 849 849 152.83      

Unscaled Zero Point Vibrational Energy (zpe) 1046.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1046.3 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/Def2TZVPP
ABC
0.89326 0.30973 0.22998

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.552
F2 0.000 1.197 -0.491
F3 0.000 -1.197 -0.491

Atom - Atom Distances (Å)
  S1 F2 F3
S11.58721.5872
F21.58722.3937
F31.58722.3937

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 97.882
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability