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

using model chemistry: B2PLYP=FULL/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-597.730887
Energy at 298.15K-597.731565
HF Energy-597.475267
Nuclear repulsion energy112.970302
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 B2PLYP=FULL/cc-pV(T+d)Z
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 839 839 73.83      
2 A1 347 347 4.13      
3 B2 815 815 140.96      

Unscaled Zero Point Vibrational Energy (zpe) 1000.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1000.1 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 B2PLYP=FULL/cc-pV(T+d)Z
ABC
0.89863 0.30068 0.22530

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.550
F2 0.000 1.215 -0.489
F3 0.000 -1.215 -0.489

Atom - Atom Distances (Å)
  S1 F2 F3
S11.59871.5987
F21.59872.4294
F31.59872.4294

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 98.892
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability