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

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-593.566815
Energy at 298.15K-593.567443
HF Energy-593.282495
Nuclear repulsion energy107.236587
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 CISD/3-21G
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 809 761 14.92      
2 A1 312 293 10.61      
3 B2 828 779 32.72      

Unscaled Zero Point Vibrational Energy (zpe) 974.0 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 916.9 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 CISD/3-21G
ABC
0.79880 0.27300 0.20346

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.584
F2 0.000 1.275 -0.519
F3 0.000 -1.275 -0.519

Atom - Atom Distances (Å)
  S1 F2 F3
S11.68541.6854
F21.68542.5496
F31.68542.5496

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 98.292
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability