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

using model chemistry: CCD/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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-871.356054
Energy at 298.15K-871.359855
HF Energy-870.038905
Nuclear repulsion energy417.354595
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/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1442 1366 227.40      
2 A1 835 791 46.76      
3 A1 637 603 3.56      
4 A1 587 556 28.09      
5 A1 200 189 0.01      
6 A2 573 543 0.00      
7 B1 971 920 229.34      
8 B1 582 551 23.52      
9 B1 277 262 0.39      
10 B2 908 860 425.88      
11 B2 657 622 37.92      
12 B2 569 539 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 4117.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3900.1 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/6-31G(2df,p)
ABC
0.13983 0.11022 0.10825

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.133
O2 0.000 0.000 1.541
F3 0.000 1.573 -0.076
F4 0.000 -1.573 -0.076
F5 1.274 0.000 -0.728
F6 -1.274 0.000 -0.728

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.40811.58711.58711.53771.5377
O21.40812.25602.25602.60232.6023
F31.58712.25603.14672.12702.1270
F41.58712.25603.14672.12702.1270
F51.53772.60232.12702.12702.5479
F61.53772.60232.12702.12702.5479

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 97.557 O2 S1 F4 97.557
O2 S1 F5 124.054 O2 S1 F6 124.054
F3 S1 F4 164.886 F3 S1 F5 85.777
F3 S1 F6 85.777 F4 S1 F5 85.777
F4 S1 F6 85.777 F5 S1 F6 111.892
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability