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

using model chemistry: CCSD/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 CCSD/cc-pCVTZ
 hartrees
Energy at 0K-597.131395
Energy at 298.15K-597.132114
HF Energy-596.443953
Nuclear repulsion energy113.862345
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 CCSD/cc-pCVTZ
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 872 872 79.65      
2 A1 365 365 5.02      
3 B2 850 850 143.13      

Unscaled Zero Point Vibrational Energy (zpe) 1043.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1043.4 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 CCSD/cc-pCVTZ
ABC
0.89712 0.30844 0.22953

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.551
F2 0.000 1.199 -0.490
F3 0.000 -1.199 -0.490

Atom - Atom Distances (Å)
  S1 F2 F3
S11.58771.5877
F21.58772.3987
F31.58772.3987

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 98.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability