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

using model chemistry: HF/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-795.364514
Energy at 298.15K 
HF Energy-795.364514
Nuclear repulsion energy304.987769
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/cc-pVTZ
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 1018 927 142.82 7.90 0.00 0.00
2 A1 628 571 5.11 7.81 0.47 0.64
3 A1 602 548 35.28 1.00 0.44 0.61
4 A1 255 232 0.95 0.18 0.69 0.82
5 A2 532 485 0.00 0.74 0.75 0.86
6 B1 1001 911 203.03 3.30 0.75 0.86
7 B1 409 372 15.15 0.07 0.75 0.86
8 B2 791 720 760.64 1.24 0.75 0.86
9 B2 609 554 1.89 0.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2922.3 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 2659.5 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/cc-pVTZ
ABC
0.23227 0.14220 0.11053

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.374
F2 0.000 1.616 0.244
F3 0.000 -1.616 0.244
F4 1.184 0.000 -0.576
F5 -1.184 0.000 -0.576

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.62141.62141.51771.5177
F21.62143.23222.16452.1645
F31.62143.23222.16452.1645
F41.51772.16452.16452.3681
F51.51772.16452.16452.3681

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 170.785 F2 S1 F4 87.119
F2 S1 F5 87.119 F3 S1 F4 87.119
F3 S1 F5 87.119 F4 S1 F5 102.547
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.150      
2 F -0.371      
3 F -0.371      
4 F -0.204      
5 F -0.204      


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 0.716 0.716
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.836 0.000 0.000
y 0.000 -37.591 0.000
z 0.000 0.000 -30.678
Traceless
 xyz
x 3.299 0.000 0.000
y 0.000 -6.834 0.000
z 0.000 0.000 3.535
Polar
3z2-r27.070
x2-y26.755
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.042 0.000 0.000
y 0.000 3.738 0.000
z 0.000 0.000 2.435


<r2> (average value of r2) Å2
<r2> 102.150
(<r2>)1/2 10.107