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

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-871.065089
Energy at 298.15K-871.068668
HF Energy-869.968473
Nuclear repulsion energy405.399245
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 CCD/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 A1 1383 1323 246.64      
2 A1 789 755 55.73      
3 A1 634 606 2.86      
4 A1 545 521 38.73      
5 A1 195 186 0.17      
6 A2 517 494 0.00      
7 B1 930 890 250.49      
8 B1 531 508 30.64      
9 B1 239 229 0.60      
10 B2 915 875 470.08      
11 B2 610 584 45.95      
12 B2 531 508 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 3908.7 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3739.5 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 CCD/cc-pVDZ
ABC
0.13206 0.10307 0.10303

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.146
O2 0.000 0.000 1.584
F3 0.000 1.620 -0.059
F4 0.000 -1.620 -0.059
F5 1.296 0.000 -0.775
F6 -1.296 0.000 -0.775

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43811.63331.63331.59071.5907
O21.43812.30792.30792.69252.6925
F31.63332.30793.24062.19532.1953
F41.63332.30793.24062.19532.1953
F51.59072.69252.19532.19532.5929
F61.59072.69252.19532.19532.5929

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 97.225 O2 S1 F4 97.225
O2 S1 F5 125.411 O2 S1 F6 125.411
F3 S1 F4 165.549 F3 S1 F5 85.821
F3 S1 F6 85.821 F4 S1 F5 85.821
F4 S1 F6 85.821 F5 S1 F6 109.179
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability