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

using model chemistry: HF/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-105.041362
Energy at 298.15K 
HF Energy-105.041362
Nuclear repulsion energy112.810515
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/CEP-121G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 814 743 76.47 34.30 0.01 0.02
2 A1 571 521 0.20 40.94 0.43 0.60
3 A1 435 397 58.51 3.55 0.35 0.51
4 A1 148 135 1.72 1.44 0.70 0.83
5 A2 402 367 0.00 3.53 0.75 0.86
6 B1 844 770 102.29 15.70 0.75 0.86
7 B1 316 288 31.96 0.25 0.75 0.86
8 B2 783 715 647.03 1.56 0.75 0.86
9 B2 444 405 7.06 1.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2378.2 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 2170.1 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 HF/CEP-121G
ABC
0.19016 0.12234 0.09096

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.437
F2 0.000 1.757 0.197
F3 0.000 -1.757 0.197
F4 1.339 0.000 -0.585
F5 -1.339 0.000 -0.585

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.77281.77281.68381.6838
F21.77283.51302.34272.3427
F31.77283.51302.34272.3427
F41.68382.34272.34272.6774
F51.68382.34272.34272.6774

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 164.458 F2 S1 F4 85.296
F2 S1 F5 85.296 F3 S1 F4 85.296
F3 S1 F5 85.296 F4 S1 F5 105.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.677      
2 F -0.508      
3 F -0.508      
4 F -0.330      
5 F -0.330      


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 2.410 2.410
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.441 0.000 0.000
y 0.000 -43.715 0.000
z 0.000 0.000 -30.336
Traceless
 xyz
x 3.584 0.000 0.000
y 0.000 -11.826 0.000
z 0.000 0.000 8.242
Polar
3z2-r216.484
x2-y210.274
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.879 0.000 0.000
y 0.000 5.508 0.000
z 0.000 0.000 2.390


<r2> (average value of r2) Å2
<r2> 97.138
(<r2>)1/2 9.856