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

using model chemistry: HF/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-795.217694
Energy at 298.15K 
HF Energy-795.217694
Nuclear repulsion energy298.365655
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 HF/aug-cc-pVDZ
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 980 892 120.84 11.90 0.01 0.01
2 A1 626 570 1.72 12.24 0.41 0.59
3 A1 559 509 34.77 1.33 0.20 0.33
4 A1 235 214 1.04 0.23 0.68 0.81
5 A2 488 444 0.00 0.72 0.75 0.86
6 B1 976 889 184.53 4.49 0.75 0.86
7 B1 381 347 15.35 0.06 0.75 0.86
8 B2 800 729 771.63 1.16 0.75 0.86
9 B2 559 509 2.19 0.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2802.1 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 2551.6 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 HF/aug-cc-pVDZ
ABC
0.22187 0.13647 0.10590

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.386
F2 0.000 1.649 0.245
F3 0.000 -1.649 0.245
F4 1.212 0.000 -0.588
F5 -1.212 0.000 -0.588

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.65531.65531.55471.5547
F21.65533.29872.20972.2097
F31.65533.29872.20972.2097
F41.55472.20972.20972.4240
F51.55472.20972.20972.4240

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 170.240 F2 S1 F4 86.946
F2 S1 F5 86.946 F3 S1 F4 86.946
F3 S1 F5 86.946 F4 S1 F5 102.448
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 2.350      
2 F -0.621      
3 F -0.621      
4 F -0.555      
5 F -0.555      


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 0.947 0.947
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.387 0.000 0.000
y 0.000 -38.603 0.000
z 0.000 0.000 -31.014
Traceless
 xyz
x 3.421 0.000 0.000
y 0.000 -7.403 0.000
z 0.000 0.000 3.982
Polar
3z2-r27.963
x2-y27.216
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.641 0.000 0.000
y 0.000 4.519 0.000
z 0.000 0.000 3.028


<r2> (average value of r2) Å2
<r2> 106.117
(<r2>)1/2 10.301