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

using model chemistry: BLYP/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 BLYP/6-31G*
 hartrees
Energy at 0K-872.601566
Energy at 298.15K-872.604674
HF Energy-872.601566
Nuclear repulsion energy397.505778
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 BLYP/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 1261 1250 173.45      
2 A1 686 680 44.98      
3 A1 559 555 1.87      
4 A1 486 482 18.18      
5 A1 128 127 0.01      
6 A2 486 482 0.00      
7 B1 823 816 212.99      
8 B1 486 482 12.74      
9 B1 253 250 0.06      
10 B2 812 806 360.34      
11 B2 545 540 15.39      
12 B2 465 461 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 3494.3 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 3466.0 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 BLYP/6-31G*
ABC
0.12499 0.10269 0.09675

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.147
O2 0.000 0.000 1.606
F3 0.000 1.637 -0.121
F4 0.000 -1.637 -0.121
F5 1.381 0.000 -0.724
F6 -1.381 0.000 -0.724

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.45931.65841.65841.63261.6326
O21.45932.37952.37952.70862.7086
F31.65842.37953.27312.22462.2246
F41.65842.37953.27312.22462.2246
F51.63262.70862.22462.22462.7622
F61.63262.70862.22462.22462.7622

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 99.299 O2 S1 F4 99.299
O2 S1 F5 122.229 O2 S1 F6 122.229
F3 S1 F4 161.403 F3 S1 F5 85.057
F3 S1 F6 85.057 F4 S1 F5 85.057
F4 S1 F6 85.057 F5 S1 F6 115.542
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.357      
2 O -0.358      
3 F -0.282      
4 F -0.282      
5 F -0.217      
6 F -0.217      


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 -0.874 0.874
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.874 0.000 0.000
y 0.000 -38.811 0.000
z 0.000 0.000 -38.432
Traceless
 xyz
x 2.748 0.000 0.000
y 0.000 -1.658 0.000
z 0.000 0.000 -1.089
Polar
3z2-r2-2.178
x2-y22.937
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.666 0.000 0.000
y 0.000 3.952 0.000
z 0.000 0.000 4.025


<r2> (average value of r2) Å2
<r2> 136.771
(<r2>)1/2 11.695