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/SDD

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/SDD
 hartrees
Energy at 0K-596.586143
Energy at 298.15K-596.586605
HF Energy-596.268577
Nuclear repulsion energy103.030104
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/SDD
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 695 671 30.03      
2 A1 263 254 8.82      
3 B2 685 661 62.28      

Unscaled Zero Point Vibrational Energy (zpe) 821.6 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 793.1 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/SDD
ABC
0.74388 0.25076 0.18754

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.605
F2 0.000 1.330 -0.538
F3 0.000 -1.330 -0.538

Atom - Atom Distances (Å)
  S1 F2 F3
S11.75341.7534
F21.75342.6603
F31.75342.6603

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 98.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability