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

using model chemistry: M06-2X/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-311G*
 hartrees
Energy at 0K-872.607714
Energy at 298.15K-872.611285
HF Energy-872.607714
Nuclear repulsion energy410.488839
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 M06-2X/6-311G*
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 1392 1392 263.36      
2 A1 790 790 59.79      
3 A1 600 600 4.58      
4 A1 551 551 37.88      
5 A1 177 177 0.01      
6 A2 541 541 0.00      
7 B1 917 917 276.02      
8 B1 544 544 32.28      
9 B1 262 262 0.22      
10 B2 849 849 506.30      
11 B2 623 623 43.34      
12 B2 537 537 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 3892.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3892.1 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 M06-2X/6-311G*
ABC
0.13540 0.10691 0.10426

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

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 1.559
F3 0.000 1.601 -0.084
F4 0.000 -1.601 -0.084
F5 1.300 0.000 -0.735
F6 -1.300 0.000 -0.735

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.41721.61711.61711.56801.5680
O21.41722.29392.29392.63632.6363
F31.61712.29393.20262.16312.1631
F41.61712.29393.20262.16312.1631
F51.56802.63632.16312.16312.6009
F61.56802.63632.16312.16312.6009

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 98.008 O2 S1 F4 98.008
O2 S1 F5 123.966 O2 S1 F6 123.966
F3 S1 F4 163.983 F3 S1 F5 85.536
F3 S1 F6 85.536 F4 S1 F5 85.536
F4 S1 F6 85.536 F5 S1 F6 112.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.505      
2 O -0.395      
3 F -0.317      
4 F -0.317      
5 F -0.238      
6 F -0.238      


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 -0.931 0.931
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.902 0.000 0.000
y 0.000 -41.301 0.000
z 0.000 0.000 -39.903
Traceless
 xyz
x 3.700 0.000 0.000
y 0.000 -2.898 0.000
z 0.000 0.000 -0.801
Polar
3z2-r2-1.603
x2-y24.399
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.018 0.000 0.000
y 0.000 3.289 0.000
z 0.000 0.000 3.477


<r2> (average value of r2) Å2
<r2> 130.780
(<r2>)1/2 11.436