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

using model chemistry: B2PLYP=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-597.527748
Energy at 298.15K-597.528379
HF Energy-597.359611
Nuclear repulsion energy110.539853
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/6-31+G**
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 815 775 77.81      
2 A1 325 309 5.80      
3 B2 790 751 153.77      

Unscaled Zero Point Vibrational Energy (zpe) 965.0 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 917.7 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 B2PLYP=FULL/6-31+G**
ABC
0.85630 0.28864 0.21587

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.564
F2 0.000 1.240 -0.501
F3 0.000 -1.240 -0.501

Atom - Atom Distances (Å)
  S1 F2 F3
S11.63431.6343
F21.63432.4796
F31.63432.4796

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 98.682
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability