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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-596.808010
Energy at 298.15K-596.808662
HF Energy-596.309703
Nuclear repulsion energy110.932952
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)/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 842 807        
2 A1 327 314        
3 B2 837 803        

Unscaled Zero Point Vibrational Energy (zpe) 1002.5 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 961.7 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)/6-31G*
ABC
0.86282 0.29064 0.21740

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.562
F2 0.000 1.236 -0.499
F3 0.000 -1.236 -0.499

Atom - Atom Distances (Å)
  S1 F2 F3
S11.62841.6284
F21.62842.4710
F31.62842.4710

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 98.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability