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

using model chemistry: MP4=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-596.877242
Energy at 298.15K-596.877872
HF Energy-596.330783
Nuclear repulsion energy109.440001
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 MP4=FULL/cc-pVDZ
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 802 774        
2 A1 322 311        
3 B2 797 770        

Unscaled Zero Point Vibrational Energy (zpe) 960.6 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 927.1 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 MP4=FULL/cc-pVDZ
ABC
0.84669 0.28158 0.21131

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.567
F2 0.000 1.255 -0.504
F3 0.000 -1.255 -0.504

Atom - Atom Distances (Å)
  S1 F2 F3
S11.65001.6500
F21.65002.5105
F31.65002.5105

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 99.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability