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

using model chemistry: QCISD(T)/aug-cc-pCVTZ

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)/aug-cc-pCVTZ
 hartrees
Energy at 0K-597.193934
Energy at 298.15K 
HF Energy-596.449197
Nuclear repulsion energy112.970478
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)/aug-cc-pCVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 837 837 0.00      
2 A1 351 351 0.00      
3 B2 811 811 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 999.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 999.5 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)/aug-cc-pCVTZ
ABC
0.87766 0.30469 0.22617

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.557
F2 0.000 1.207 -0.495
F3 0.000 -1.207 -0.495

Atom - Atom Distances (Å)
  S1 F2 F3
S11.60071.6007
F21.60072.4134
F31.60072.4134

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 97.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability