return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-596.537075
Energy at 298.15K-596.537584
HF Energy-596.211995
Nuclear repulsion energy103.375849
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=FULL/6-31G
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 738 701 21.84      
2 A1 263 250 9.22      
3 B2 745 708 46.75      

Unscaled Zero Point Vibrational Energy (zpe) 872.9 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 829.4 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=FULL/6-31G
ABC
0.75513 0.25128 0.18854

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.600
F2 0.000 1.329 -0.534
F3 0.000 -1.329 -0.534

Atom - Atom Distances (Å)
  S1 F2 F3
S11.74681.7468
F21.74682.6575
F31.74682.6575

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 99.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability