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

using model chemistry: CCSD(T)=FULL/TZVP

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(T)=FULL/TZVP
 hartrees
Energy at 0K-871.497208
Energy at 298.15K-871.500672
HF Energy-870.150867
Nuclear repulsion energy406.488831
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(T)=FULL/TZVP
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 1331 1273        
2 A1 750 717        
3 A1 582 556        
4 A1 541 517        
5 A1 179 171        
6 A2 527 504        
7 B1 872 834        
8 B1 522 499        
9 B1 232 222        
10 B2 836 799        
11 B2 609 582        
12 B2 535 512        

Unscaled Zero Point Vibrational Energy (zpe) 3757.2 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 3591.9 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(T)=FULL/TZVP
ABC
0.13287 0.10367 0.10349

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.143
O2 0.000 0.000 1.584
F3 0.000 1.617 -0.063
F4 0.000 -1.617 -0.063
F5 1.294 0.000 -0.767
F6 -1.294 0.000 -0.767

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.44131.62981.62981.58171.5817
O21.44132.30812.30812.68382.6838
F31.62982.30813.23342.18702.1870
F41.62982.30813.23342.18702.1870
F51.58172.68382.18702.18702.5872
F61.58172.68382.18702.18702.5872

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 97.264 O2 S1 F4 97.264
O2 S1 F5 125.131 O2 S1 F6 125.131
F3 S1 F4 165.472 F3 S1 F5 85.827
F3 S1 F6 85.827 F4 S1 F5 85.827
F4 S1 F6 85.827 F5 S1 F6 109.738
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability