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

using model chemistry: CCSD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-870.998264
Energy at 298.15K-871.001876
HF Energy-869.960440
Nuclear repulsion energy408.213235
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/6-31G*
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 1378 1301 230.13      
2 A1 801 756 48.21      
3 A1 642 606 2.00      
4 A1 553 522 33.92      
5 A1 177 167 0.01      
6 A2 542 512 0.00      
7 B1 951 898 239.49      
8 B1 547 517 28.16      
9 B1 274 259 0.35      
10 B2 923 871 441.99      
11 B2 617 583 38.28      
12 B2 531 502 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 3967.6 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3746.6 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/6-31G*
ABC
0.13293 0.10623 0.10339

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.142
O2 0.000 0.000 1.575
F3 0.000 1.602 -0.090
F4 0.000 -1.602 -0.090
F5 1.314 0.000 -0.736
F6 -1.314 0.000 -0.736

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43341.61821.61821.58031.5803
O21.43342.31042.31042.65892.6589
F31.61822.31043.20312.17002.1700
F41.61822.31043.20312.17002.1700
F51.58032.65892.17002.17002.6277
F61.58032.65892.17002.17002.6277

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 98.235 O2 S1 F4 98.235
O2 S1 F5 123.761 O2 S1 F6 123.761
F3 S1 F4 163.529 F3 S1 F5 85.434
F3 S1 F6 85.434 F4 S1 F5 85.434
F4 S1 F6 85.434 F5 S1 F6 112.478
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability