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

using model chemistry: MP3/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/daug-cc-pVDZ
 hartrees
Energy at 0K-596.925342
Energy at 298.15K-596.926017
HF Energy-596.364704
Nuclear repulsion energy110.511574
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 MP3/daug-cc-pVDZ
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 848 848 71.81      
2 A1 337 337 4.89      
3 B2 826 826 133.49      

Unscaled Zero Point Vibrational Energy (zpe) 1005.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1005.6 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 MP3/daug-cc-pVDZ
ABC
0.83056 0.29346 0.21685

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.572
F2 0.000 1.230 -0.509
F3 0.000 -1.230 -0.509

Atom - Atom Distances (Å)
  S1 F2 F3
S11.63731.6373
F21.63732.4591
F31.63732.4591

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 97.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability