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

using model chemistry: wB97X-D/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/LANL2DZ
 hartrees
Energy at 0K-484.285323
Energy at 298.15K-484.287688
HF Energy-484.285323
Nuclear repulsion energy236.622695
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 wB97X-D/LANL2DZ
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 979 979 113.45      
2 A1 617 617 34.52      
3 A1 527 527 0.53      
4 A1 380 380 33.80      
5 A1 93 93 0.07      
6 A2 384 384 0.00      
7 B1 744 744 174.87      
8 B1 376 376 25.31      
9 B1 207 207 0.36      
10 B2 759 759 289.09      
11 B2 424 424 28.47      
12 B2 359 359 1.12      

Unscaled Zero Point Vibrational Energy (zpe) 2924.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2924.5 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 wB97X-D/LANL2DZ
ABC
0.10857 0.09054 0.08504

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.163
O2 0.000 0.000 1.733
F3 0.000 1.737 -0.157
F4 0.000 -1.737 -0.157
F5 1.484 0.000 -0.758
F6 -1.484 0.000 -0.758

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.57041.76561.76561.74621.7462
O21.57042.56622.56622.89942.8994
F31.76562.56623.47302.36202.3620
F41.76562.56623.47302.36202.3620
F51.74622.89942.36202.36202.9676
F61.74622.89942.36202.36202.9676

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 100.411 O2 S1 F4 100.411
O2 S1 F5 121.816 O2 S1 F6 121.816
F3 S1 F4 159.178 F3 S1 F5 84.533
F3 S1 F6 84.533 F4 S1 F5 84.533
F4 S1 F6 84.533 F5 S1 F6 116.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.625      
2 O -0.421      
3 F -0.327      
4 F -0.327      
5 F -0.275      
6 F -0.275      


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 -0.124 0.124
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.209 0.000 0.000
y 0.000 -42.988 0.000
z 0.000 0.000 -40.966
Traceless
 xyz
x 2.768 0.000 0.000
y 0.000 -2.900 0.000
z 0.000 0.000 0.132
Polar
3z2-r20.265
x2-y23.779
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.366 0.000 0.000
y 0.000 5.053 0.000
z 0.000 0.000 4.785


<r2> (average value of r2) Å2
<r2> 154.517
(<r2>)1/2 12.430