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

using model chemistry: B97D3/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 B97D3/cc-pV(T+d)Z
 hartrees
Energy at 0K-797.524889
Energy at 298.15K 
HF Energy-797.524889
Nuclear repulsion energy292.896118
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 B97D3/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 825 825 108.64      
2 A1 521 521 4.74      
3 A1 481 481 13.65      
4 A1 210 210 0.78      
5 A2 425 425 0.00      
6 B1 788 788 171.24      
7 B1 317 317 7.54      
8 B2 713 713 564.47      
9 B2 488 488 0.96      

Unscaled Zero Point Vibrational Energy (zpe) 2383.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2383.7 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 B97D3/cc-pV(T+d)Z
ABC
0.21213 0.12968 0.10312

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.376
F2 0.000 1.678 0.297
F3 0.000 -1.678 0.297
F4 1.219 0.000 -0.631
F5 -1.219 0.000 -0.631

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.68001.68001.58141.5814
F21.68003.35622.27222.2722
F31.68003.35622.27222.2722
F41.58142.27222.27222.4383
F51.58142.27222.27222.4383

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 174.569 F2 S1 F4 88.271
F2 S1 F5 88.271 F3 S1 F4 88.271
F3 S1 F5 88.271 F4 S1 F5 100.872
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.876      
2 F -0.284      
3 F -0.284      
4 F -0.154      
5 F -0.154      


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 0.599 0.599
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.914 0.000 0.000
y 0.000 -36.624 0.000
z 0.000 0.000 -30.520
Traceless
 xyz
x 2.658 0.000 0.000
y 0.000 -5.907 0.000
z 0.000 0.000 3.250
Polar
3z2-r26.500
x2-y25.710
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.523 0.000 0.000
y 0.000 4.633 0.000
z 0.000 0.000 2.911


<r2> (average value of r2) Å2
<r2> 108.873
(<r2>)1/2 10.434