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

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-597.037435
Energy at 298.15K-597.038115
HF Energy-596.416046
Nuclear repulsion energy111.658686
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=FULL/TZVP
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 836 792 79.68      
2 A1 353 334 6.84      
3 B2 810 767 143.86      

Unscaled Zero Point Vibrational Energy (zpe) 999.2 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 946.8 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=FULL/TZVP
ABC
0.84927 0.29931 0.22131

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.566
F2 0.000 1.217 -0.503
F3 0.000 -1.217 -0.503

Atom - Atom Distances (Å)
  S1 F2 F3
S11.62041.6204
F21.62042.4350
F31.62042.4350

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 97.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability