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

using model chemistry: wB97X-D/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 wB97X-D/3-21G*
 hartrees
Energy at 0K-868.150021
Energy at 298.15K-868.153619
HF Energy-868.150021
Nuclear repulsion energy409.725625
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/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 1421 1347 230.75      
2 A1 811 768 39.26      
3 A1 672 637 2.85      
4 A1 547 518 39.86      
5 A1 138 131 0.03      
6 A2 541 513 0.00      
7 B1 981 930 243.04      
8 B1 542 514 34.75      
9 B1 279 264 0.36      
10 B2 977 926 401.10      
11 B2 617 585 49.78      
12 B2 525 497 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4024.8 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 3814.7 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/3-21G*
ABC
0.13243 0.10924 0.10300

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.139
O2 0.000 0.000 1.567
F3 0.000 1.584 -0.121
F4 0.000 -1.584 -0.121
F5 1.341 0.000 -0.699
F6 -1.341 0.000 -0.699

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.42761.60531.60531.58121.5812
O21.42762.31502.31502.63272.6327
F31.60532.31503.16812.15422.1542
F41.60532.31503.16812.15422.1542
F51.58122.63272.15422.15422.6819
F61.58122.63272.15422.15422.6819

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 99.340 O2 S1 F4 99.340
O2 S1 F5 122.003 O2 S1 F6 122.003
F3 S1 F4 161.320 F3 S1 F5 85.066
F3 S1 F6 85.066 F4 S1 F5 85.066
F4 S1 F6 85.066 F5 S1 F6 115.994
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.524      
2 O -0.408      
3 F -0.310      
4 F -0.310      
5 F -0.248      
6 F -0.248      


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 -1.091 1.091
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.683 0.000 0.000
y 0.000 -38.951 0.000
z 0.000 0.000 -38.627
Traceless
 xyz
x 3.106 0.000 0.000
y 0.000 -1.796 0.000
z 0.000 0.000 -1.310
Polar
3z2-r2-2.620
x2-y23.268
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.493 0.000 0.000
y 0.000 2.665 0.000
z 0.000 0.000 2.783


<r2> (average value of r2) Å2
<r2> 130.115
(<r2>)1/2 11.407