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

using model chemistry: CID/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/cc-pV(T+d)Z
 hartrees
Energy at 0K-597.052494
Energy at 298.15K-597.053250
HF Energy-596.444857
Nuclear repulsion energy115.045721
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 CID/cc-pV(T+d)Z
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 913 913 93.70      
2 A1 383 383 5.73      
3 B2 886 886 159.22      

Unscaled Zero Point Vibrational Energy (zpe) 1091.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1091.2 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 CID/cc-pV(T+d)Z
ABC
0.91209 0.31563 0.23448

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.546
F2 0.000 1.186 -0.486
F3 0.000 -1.186 -0.486

Atom - Atom Distances (Å)
  S1 F2 F3
S11.57171.5717
F21.57172.3712
F31.57172.3712

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 97.938
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability