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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-672.433587
Energy at 298.15K-672.437007
HF Energy-671.366650
Nuclear repulsion energy193.783957
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 MP2=FULL/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' 1381 1309 141.83      
2 A' 822 779 191.67      
3 A' 533 505 23.82      
4 A' 379 359 4.30      
5 A" 758 719 216.76      
6 A" 395 374 4.07      

Unscaled Zero Point Vibrational Energy (zpe) 2133.4 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 2022.7 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 MP2=FULL/cc-pV(T+d)Z
ABC
0.28631 0.27661 0.16431

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 -1.044 0.952 0.000
F3 0.246 -0.739 1.150
F4 0.246 -0.739 -1.150

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.42101.58801.5880
O21.42102.41822.4182
F31.58802.41822.3003
F41.58802.41822.3003

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 106.829 O2 S1 F4 106.829
F3 S1 F4 92.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability