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

using model chemistry: BLYP/3-21G*

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/3-21G*
 hartrees
Energy at 0K-868.202442
Energy at 298.15K-868.205648
HF Energy-868.202442
Nuclear repulsion energy399.895201
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/3-21G*
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 1297 1289 165.04      
2 A1 713 709 33.85      
3 A1 599 595 0.93      
4 A1 492 489 26.74      
5 A1 117 116 0.00      
6 A2 489 485 0.00      
7 B1 883 877 196.25      
8 B1 491 488 20.88      
9 B1 259 257 0.11      
10 B2 874 868 318.28      
11 B2 549 545 27.01      
12 B2 467 464 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 3614.9 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 3591.4 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 BLYP/3-21G*
ABC
0.12562 0.10489 0.09768

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.145
O2 0.000 0.000 1.604
F3 0.000 1.619 -0.142
F4 0.000 -1.619 -0.142
F5 1.386 0.000 -0.700
F6 -1.386 0.000 -0.700

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.45871.64381.64381.62361.6236
O21.45872.38032.38032.68872.6887
F31.64382.38033.23732.20322.2032
F41.64382.38033.23732.20322.2032
F51.62362.68872.20322.20322.7727
F61.62362.68872.20322.20322.7727

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 100.037 O2 S1 F4 100.037
O2 S1 F5 121.363 O2 S1 F6 121.363
F3 S1 F4 159.925 F3 S1 F5 84.795
F3 S1 F6 84.795 F4 S1 F5 84.795
F4 S1 F6 84.795 F5 S1 F6 117.273
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.323      
2 O -0.361      
3 F -0.266      
4 F -0.266      
5 F -0.215      
6 F -0.215      


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 -0.899 0.899
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.699 0.000 0.000
y 0.000 -38.454 0.000
z 0.000 0.000 -38.172
Traceless
 xyz
x 2.614 0.000 0.000
y 0.000 -1.519 0.000
z 0.000 0.000 -1.096
Polar
3z2-r2-2.191
x2-y22.755
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.846 0.000 0.000
y 0.000 3.115 0.000
z 0.000 0.000 3.129


<r2> (average value of r2) Å2
<r2> 135.232
(<r2>)1/2 11.629