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All results from a given calculation for SOF4 (Sulfur tetrafluoride oxide)

using model chemistry: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-871.421647
Energy at 298.15K-871.425443
HF Energy-870.039324
Nuclear repulsion energy417.871130
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=FULL/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1431 1348 220.14      
2 A1 835 786 44.66      
3 A1 637 600 3.46      
4 A1 587 553 27.77      
5 A1 201 189 0.01      
6 A2 574 540 0.00      
7 B1 972 915 224.75      
8 B1 582 548 22.96      
9 B1 274 258 0.41      
10 B2 890 838 423.09      
11 B2 657 618 36.63      
12 B2 570 537 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 4104.4 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 3864.7 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 CCSD=FULL/6-31G(2df,p)
ABC
0.14018 0.11036 0.10867

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.132
O2 0.000 0.000 1.541
F3 0.000 1.571 -0.073
F4 0.000 -1.571 -0.073
F5 1.270 0.000 -0.729
F6 -1.270 0.000 -0.729

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.40911.58461.58461.53481.5348
O21.40912.25292.25292.60162.6016
F31.58462.25293.14262.12442.1244
F41.58462.25293.14262.12442.1244
F51.53482.60162.12442.12442.5408
F61.53482.60162.12442.12442.5408

picture of Sulfur tetrafluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 F3 97.448 O2 S1 F4 97.448
O2 S1 F5 124.137 O2 S1 F6 124.137
F3 S1 F4 165.105 F3 S1 F5 85.829
F3 S1 F6 85.829 F4 S1 F5 85.829
F4 S1 F6 85.829 F5 S1 F6 111.727
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability