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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pV(T+d)Z
 hartrees
Energy at 0K-672.329982
Energy at 298.15K-672.333402
HF Energy-671.366236
Nuclear repulsion energy193.644530
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 QCISD(T)/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' 1350 1350        
2 A' 825 825        
3 A' 532 532        
4 A' 379 379        
5 A" 767 767        
6 A" 392 392        

Unscaled Zero Point Vibrational Energy (zpe) 2123.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2123.1 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 QCISD(T)/cc-pV(T+d)Z
ABC
0.28604 0.27612 0.16435

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.247 0.357 0.000
O2 -1.049 0.949 0.000
F3 0.247 -0.739 1.150
F4 0.247 -0.739 -1.150

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.42521.58801.5880
O21.42522.41872.4187
F31.58802.41872.2995
F41.58802.41872.2995

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 106.655 O2 S1 F4 106.655
F3 S1 F4 92.775
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability