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All results from a given calculation for SF4 (Sulfur tetrafluoride)

using model chemistry: wB97X-D/STO-3G

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/STO-3G
 hartrees
Energy at 0K-787.081009
Energy at 298.15K 
HF Energy-787.081009
Nuclear repulsion energy277.116427
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/STO-3G
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 759 759 4.10 11.56 0.03 0.07
2 A1 610 610 0.00 4.89 0.75 0.86
3 A1 404 404 23.32 1.53 0.69 0.81
4 A1 113 113 0.00 0.32 0.75 0.86
5 A2 415 415 0.00 3.02 0.75 0.86
6 B1 867 867 81.10 0.86 0.75 0.86
7 B1 394 394 10.22 0.10 0.75 0.86
8 B2 867 867 81.13 0.86 0.75 0.86
9 B2 394 394 10.22 0.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2411.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2411.4 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 wB97X-D/STO-3G
ABC
0.15568 0.15566 0.08474

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.434
F2 0.000 1.618 -0.193
F3 0.000 -1.618 -0.193
F4 1.618 0.000 -0.193
F5 -1.618 0.000 -0.193

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.73491.73491.73491.7349
F21.73493.23602.28812.2881
F31.73493.23602.28812.2881
F41.73492.28812.28813.2358
F51.73492.28812.28813.2358

picture of Sulfur tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 137.689 F2 S1 F4 82.514
F2 S1 F5 82.514 F3 S1 F4 82.514
F3 S1 F5 82.514 F4 S1 F5 137.676
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.710      
2 F -0.177      
3 F -0.177      
4 F -0.177      
5 F -0.177      


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 1.008 1.008
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.584 0.000 0.000
y 0.000 -29.585 0.000
z 0.000 0.000 -26.286
Traceless
 xyz
x -1.648 0.000 0.000
y 0.000 -1.650 0.000
z 0.000 0.000 3.298
Polar
3z2-r26.597
x2-y20.001
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.898 0.000 0.000
y 0.000 2.898 0.000
z 0.000 0.000 0.527


<r2> (average value of r2) Å2
<r2> 116.373
(<r2>)1/2 10.788