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

using model chemistry: QCISD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-672.311946
Energy at 298.15K-672.315370
HF Energy-671.359102
Nuclear repulsion energy193.186053
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/aug-cc-pVTZ
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' 1338 1288 156.36      
2 A' 830 798 183.48      
3 A' 533 513 24.80      
4 A' 380 365 4.71      
5 A" 772 743 210.83      
6 A" 392 378 4.56      

Unscaled Zero Point Vibrational Energy (zpe) 2122.0 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 2042.3 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 QCISD/aug-cc-pVTZ
ABC
0.28446 0.27494 0.16417

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.249 0.361 0.000
O2 -1.059 0.940 0.000
F3 0.249 -0.739 1.151
F4 0.249 -0.739 -1.151

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.43051.59221.5922
O21.43052.41962.4196
F31.59222.41962.3015
F41.59222.41962.3015

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 106.229 O2 S1 F4 106.229
F3 S1 F4 92.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability