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

using model chemistry: LSDA/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/cc-pV(T+d)Z
 hartrees
Energy at 0K-794.905457
Energy at 298.15K 
HF Energy-794.905457
Nuclear repulsion energy298.056289
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 LSDA/cc-pV(T+d)Z
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 873 864 110.30      
2 A1 562 556 4.41      
3 A1 502 497 15.73      
4 A1 215 212 0.51      
5 A2 441 437 0.00      
6 B1 841 832 169.81      
7 B1 333 330 8.00      
8 B2 767 759 559.73      
9 B2 510 505 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 2521.1 cm-1
Scaled (by 0.9899) Zero Point Vibrational Energy (zpe) 2495.6 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 LSDA/cc-pV(T+d)Z
ABC
0.21948 0.13500 0.10701

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.381
F2 0.000 1.645 0.279
F3 0.000 -1.645 0.279
F4 1.200 0.000 -0.617
F5 -1.200 0.000 -0.617

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.64801.64801.56111.5611
F21.64803.28972.22472.2247
F31.64803.28972.22472.2247
F41.56112.22472.22472.4005
F51.56112.22472.22472.4005

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 172.900 F2 S1 F4 87.731
F2 S1 F5 87.731 F3 S1 F4 87.731
F3 S1 F5 87.731 F4 S1 F5 100.498
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.746      
2 F -0.247      
3 F -0.247      
4 F -0.126      
5 F -0.126      


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 0.572 0.572
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.211 0.000 0.000
y 0.000 -36.351 0.000
z 0.000 0.000 -30.894
Traceless
 xyz
x 2.411 0.000 0.000
y 0.000 -5.298 0.000
z 0.000 0.000 2.887
Polar
3z2-r25.774
x2-y25.140
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.461 0.000 0.000
y 0.000 4.428 0.000
z 0.000 0.000 2.898


<r2> (average value of r2) Å2
<r2> 105.708
(<r2>)1/2 10.281