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

using model chemistry: CID/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/cc-pV(T+d)Z
 hartrees
Energy at 0K-871.439687
Energy at 298.15K-871.443701
HF Energy-870.255734
Nuclear repulsion energy423.264543
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 CID/cc-pV(T+d)Z
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 1510 1510 300.66      
2 A1 908 908 54.91      
3 A1 663 663 4.19      
4 A1 623 623 38.20      
5 A1 206 206 0.01      
6 A2 612 612 0.00      
7 B1 1041 1041 296.38      
8 B1 620 620 34.53      
9 B1 294 294 0.41      
10 B2 928 928 534.77      
11 B2 701 701 61.34      
12 B2 607 607 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4355.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4355.8 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 CID/cc-pV(T+d)Z
ABC
0.14428 0.11334 0.11096

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.127
O2 0.000 0.000 1.517
F3 0.000 1.555 -0.074
F4 0.000 -1.555 -0.074
F5 1.257 0.000 -0.713
F6 -1.257 0.000 -0.713

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.38961.56831.56831.51171.5117
O21.38962.22482.22482.55962.5596
F31.56832.22483.11062.09922.0992
F41.56832.22483.11062.09922.0992
F51.51172.55962.09922.09922.5135
F61.51172.55962.09922.09922.5135

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 97.372 O2 S1 F4 97.372
O2 S1 F5 123.766 O2 S1 F6 123.766
F3 S1 F4 165.257 F3 S1 F5 85.911
F3 S1 F6 85.911 F4 S1 F5 85.911
F4 S1 F6 85.911 F5 S1 F6 112.468
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability