return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-671.907840
Energy at 298.15K-671.911186
HF Energy-671.191703
Nuclear repulsion energy188.459520
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/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' 1321 1251 159.20      
2 A' 817 774 175.12      
3 A' 506 479 32.48      
4 A' 354 336 6.22      
5 A" 770 729 195.79      
6 A" 372 352 5.97      

Unscaled Zero Point Vibrational Energy (zpe) 2069.4 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 1960.3 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/cc-pVDZ
ABC
0.27060 0.26153 0.15558

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.251 0.372 0.000
O2 -1.068 0.975 0.000
F3 0.251 -0.764 1.182
F4 0.251 -0.764 -1.182

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.45071.63981.6398
O21.45072.48242.4824
F31.63982.48242.3642
F41.63982.48242.3642

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 106.723 O2 S1 F4 106.723
F3 S1 F4 92.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability