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

using model chemistry: QCISD(T)/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 QCISD(T)/TZVP
 hartrees
Energy at 0K-596.992100
Energy at 298.15K-596.992751
HF Energy-596.414916
Nuclear repulsion energy110.911112
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 QCISD(T)/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 809 779        
2 A1 341 329        
3 B2 786 757        

Unscaled Zero Point Vibrational Energy (zpe) 968.0 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 932.4 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 QCISD(T)/TZVP
ABC
0.84389 0.29412 0.21811

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.568
F2 0.000 1.228 -0.505
F3 0.000 -1.228 -0.505

Atom - Atom Distances (Å)
  S1 F2 F3
S11.63061.6306
F21.63062.4563
F31.63062.4563

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 97.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability