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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-871.410048
Energy at 298.15K-871.413883
HF Energy-870.040214
Nuclear repulsion energy418.915457
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 MP3=FULL/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 1456 1456 235.36      
2 A1 845 845 46.58      
3 A1 643 643 3.75      
4 A1 593 593 28.41      
5 A1 205 205 0.02      
6 A2 578 578 0.00      
7 B1 980 980 231.11      
8 B1 588 588 23.76      
9 B1 277 277 0.43      
10 B2 899 899 430.19      
11 B2 665 665 38.15      
12 B2 576 576 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4152.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4152.6 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 MP3=FULL/6-31G(2df,p)
ABC
0.14097 0.11081 0.10924

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.132
O2 0.000 0.000 1.537
F3 0.000 1.568 -0.071
F4 0.000 -1.568 -0.071
F5 1.266 0.000 -0.729
F6 -1.266 0.000 -0.729

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.40471.58121.58121.53091.5309
O21.40472.24592.24592.59542.5954
F31.58122.24593.13622.11992.1199
F41.58122.24593.13622.11992.1199
F51.53092.59542.11992.11992.5317
F61.53092.59542.11992.11992.5317

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 97.383 O2 S1 F4 97.383
O2 S1 F5 124.224 O2 S1 F6 124.224
F3 S1 F4 165.235 F3 S1 F5 85.856
F3 S1 F6 85.856 F4 S1 F5 85.856
F4 S1 F6 85.856 F5 S1 F6 111.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability