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

using model chemistry: LSDA/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-869.514508
Energy at 298.15K-869.517789
HF Energy-869.514508
Nuclear repulsion energy405.754879
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/6-31+G**
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 1340 1320 213.39      
2 A1 738 727 57.21      
3 A1 579 571 2.18      
4 A1 508 500 25.30      
5 A1 141 139 0.03      
6 A2 503 495 0.00      
7 B1 869 856 258.21      
8 B1 503 495 18.74      
9 B1 247 243 0.03      
10 B2 831 818 472.71      
11 B2 568 560 28.87      
12 B2 487 480 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 3656.3 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 3601.4 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/6-31+G**
ABC
0.13105 0.10561 0.10166

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.144
O2 0.000 0.000 1.582
F3 0.000 1.609 -0.103
F4 0.000 -1.609 -0.103
F5 1.332 0.000 -0.728
F6 -1.332 0.000 -0.728

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43801.62811.62811.59211.5921
O21.43802.32972.32972.66662.6666
F31.62812.32973.21852.18062.1806
F41.62812.32973.21852.18062.1806
F51.59212.66662.18062.18062.6640
F61.59212.66662.18062.18062.6640

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 98.714 O2 S1 F4 98.714
O2 S1 F5 123.216 O2 S1 F6 123.216
F3 S1 F4 162.571 F3 S1 F5 85.239
F3 S1 F6 85.239 F4 S1 F5 85.239
F4 S1 F6 85.239 F5 S1 F6 113.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.785      
2 O -0.432      
3 F -0.382      
4 F -0.382      
5 F -0.294      
6 F -0.294      


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 -0.815 0.815
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.890 0.000 0.000
y 0.000 -40.668 0.000
z 0.000 0.000 -39.502
Traceless
 xyz
x 3.195 0.000 0.000
y 0.000 -2.472 0.000
z 0.000 0.000 -0.723
Polar
3z2-r2-1.445
x2-y23.778
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.248 0.000 0.000
y 0.000 4.609 0.000
z 0.000 0.000 4.734


<r2> (average value of r2) Å2
<r2> 133.009
(<r2>)1/2 11.533