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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-671.911709
Energy at 298.15K-671.915035
HF Energy-671.190906
Nuclear repulsion energy188.030264
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/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 A' 1293 1240 141.96      
2 A' 808 775 170.20      
3 A' 499 479 31.20      
4 A' 349 335 5.76      
5 A" 765 734 192.67      
6 A" 368 353 5.92      

Unscaled Zero Point Vibrational Energy (zpe) 2040.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1957.8 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/cc-pVDZ
ABC
0.26894 0.26070 0.15496

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.252 0.373 0.000
O2 -1.073 0.974 0.000
F3 0.252 -0.765 1.186
F4 0.252 -0.765 -1.186

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.45481.64321.6432
O21.45482.48662.4866
F31.64322.48662.3710
F41.64322.48662.3710

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 106.605 O2 S1 F4 106.605
F3 S1 F4 92.353
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability