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

using model chemistry: CCSD(T)=FULL/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-597.279579
Energy at 298.15K-597.280274
HF Energy-596.443320
Nuclear repulsion energy113.444288
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/cc-pV(T+d)Z
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 852 817        
2 A1 355 341        
3 B2 831 797        

Unscaled Zero Point Vibrational Energy (zpe) 1019.1 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 977.4 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/cc-pV(T+d)Z
ABC
0.89563 0.30522 0.22764

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.551
F2 0.000 1.206 -0.490
F3 0.000 -1.206 -0.490

Atom - Atom Distances (Å)
  S1 F2 F3
S11.59301.5930
F21.59302.4113
F31.59302.4113

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 98.373
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability