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

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-793.152196
Energy at 298.15K 
HF Energy-793.152196
Nuclear repulsion energy283.672366
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 811 811 54.02 14.62 0.00 0.00
2 A1 584 584 0.15 11.24 0.49 0.66
3 A1 437 437 38.63 2.03 0.41 0.59
4 A1 125 125 0.69 0.74 0.72 0.84
5 A2 385 385 0.00 2.68 0.75 0.86
6 B1 852 852 93.38 5.81 0.75 0.86
7 B1 302 302 17.97 0.08 0.75 0.86
8 B2 845 845 315.39 1.69 0.75 0.86
9 B2 431 431 9.09 1.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2385.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2385.9 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
0.19263 0.13106 0.09453

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 0.427
F2 0.000 1.699 0.179
F3 0.000 -1.699 0.179
F4 1.344 0.000 -0.559
F5 -1.344 0.000 -0.559

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.71731.71731.66661.6666
F21.71733.39862.28852.2885
F31.71733.39862.28852.2885
F41.66662.28852.28852.6875
F51.66662.28852.28852.6875

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 163.379 F2 S1 F4 85.096
F2 S1 F5 85.096 F3 S1 F4 85.096
F3 S1 F5 85.096 F4 S1 F5 107.475
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 1.459      
2 F -0.404      
3 F -0.404      
4 F -0.325      
5 F -0.325      


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 1.787 1.787
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.073 0.000 0.000
y 0.000 -37.852 0.000
z 0.000 0.000 -29.466
Traceless
 xyz
x 1.586 0.000 0.000
y 0.000 -7.082 0.000
z 0.000 0.000 5.496
Polar
3z2-r210.993
x2-y25.778
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.003 0.000 0.000
y 0.000 3.972 0.000
z 0.000 0.000 1.770


<r2> (average value of r2) Å2
<r2> 114.285
(<r2>)1/2 10.690