return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SF2 (sulfur difluoride)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-596.964167
Energy at 298.15K-596.964827
HF Energy-596.415425
Nuclear repulsion energy111.182840
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 MP2/TZVP
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 826 783 79.36      
2 A1 342 324 6.25      
3 B2 795 754 150.98      

Unscaled Zero Point Vibrational Energy (zpe) 981.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 930.1 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 MP2/TZVP
ABC
0.85812 0.29357 0.21874

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.563
F2 0.000 1.229 -0.501
F3 0.000 -1.229 -0.501

Atom - Atom Distances (Å)
  S1 F2 F3
S11.62561.6256
F21.62562.4587
F31.62562.4587

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 98.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability