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All results from a given calculation for F2SO (Thionyl Fluoride)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-672.322271
Energy at 298.15K-672.325899
HF Energy-671.375340
Nuclear repulsion energy194.837635
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 CCSD/aug-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 A' 1378 1378 173.43      
2 A' 846 846 188.42      
3 A' 549 549 25.77      
4 A' 393 393 5.22      
5 A" 784 784 215.51      
6 A" 403 403 5.18      

Unscaled Zero Point Vibrational Energy (zpe) 2176.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2176.3 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 CCSD/aug-cc-pV(T+d)Z
ABC
0.28996 0.27919 0.16664

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.246 0.356 0.000
O2 -1.046 0.940 0.000
F3 0.246 -0.734 1.141
F4 0.246 -0.734 -1.141

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.41841.57791.5779
O21.41842.40312.4031
F31.57792.40312.2819
F41.57792.40312.2819

picture of Thionyl Fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 F3 106.526 O2 S1 F4 106.526
F3 S1 F4 92.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability