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

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-869.480585
Energy at 298.15K-869.483985
HF Energy-869.480585
Nuclear repulsion energy407.734587
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 LSDA/6-31G*
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 1357 1332 197.19      
2 A1 767 752 43.91      
3 A1 623 611 1.77      
4 A1 520 510 23.79      
5 A1 141 138 0.00      
6 A2 520 510 0.00      
7 B1 916 899 226.06      
8 B1 520 510 18.90      
9 B1 263 258 0.24      
10 B2 905 888 385.67      
11 B2 582 571 27.58      
12 B2 495 486 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 3804.0 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 3732.9 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 LSDA/6-31G*
ABC
0.13139 0.10749 0.10254

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.141
O2 0.000 0.000 1.579
F3 0.000 1.593 -0.112
F4 0.000 -1.593 -0.112
F5 1.337 0.000 -0.715
F6 -1.337 0.000 -0.715

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43821.61331.61331.58731.5873
O21.43822.32342.32342.65482.6548
F31.61332.32343.18672.16552.1655
F41.61332.32343.18672.16552.1655
F51.58732.65482.16552.16552.6742
F61.58732.65482.16552.16552.6742

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 99.017 O2 S1 F4 99.017
O2 S1 F5 122.609 O2 S1 F6 122.609
F3 S1 F4 161.967 F3 S1 F5 85.155
F3 S1 F6 85.155 F4 S1 F5 85.155
F4 S1 F6 85.155 F5 S1 F6 114.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.245      
2 O -0.339      
3 F -0.260      
4 F -0.260      
5 F -0.193      
6 F -0.193      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.082 1.082
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.591 0.000 0.000
y 0.000 -38.484 0.000
z 0.000 0.000 -38.487
Traceless
 xyz
x 2.895 0.000 0.000
y 0.000 -1.445 0.000
z 0.000 0.000 -1.450
Polar
3z2-r2-2.900
x2-y22.893
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.421 0.000 0.000
y 0.000 3.633 0.000
z 0.000 0.000 3.821


<r2> (average value of r2) Å2
<r2> 130.991
(<r2>)1/2 11.445