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

using model chemistry: CCSD(T)=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-596.822433
Energy at 298.15K-596.823092
HF Energy-596.310083
Nuclear repulsion energy111.175179
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/6-31G*
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 848 824        
2 A1 330 320        
3 B2 843 818        

Unscaled Zero Point Vibrational Energy (zpe) 1010.6 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 981.0 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/6-31G*
ABC
0.86582 0.29205 0.21839

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.561
F2 0.000 1.233 -0.498
F3 0.000 -1.233 -0.498

Atom - Atom Distances (Å)
  S1 F2 F3
S11.62501.6250
F21.62502.4651
F31.62502.4651

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 98.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability