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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-795.357286
Energy at 298.15K 
HF Energy-795.357286
Nuclear repulsion energy306.318265
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/6-311+G(3df,2p)
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 1010 918 134.71 8.03 0.01 0.01
2 A1 619 562 10.03 8.21 0.39 0.57
3 A1 605 549 26.97 1.07 0.57 0.73
4 A1 255 232 0.78 0.15 0.65 0.79
5 A2 535 486 0.00 0.51 0.75 0.86
6 B1 994 903 193.91 3.16 0.75 0.86
7 B1 414 376 13.49 0.04 0.75 0.86
8 B2 777 706 749.50 1.09 0.75 0.86
9 B2 612 556 2.17 0.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2909.8 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 2643.9 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/6-311+G(3df,2p)
ABC
0.23397 0.14360 0.11147

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.371
F2 0.000 1.608 0.243
F3 0.000 -1.608 0.243
F4 1.180 0.000 -0.573
F5 -1.180 0.000 -0.573

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.61351.61351.51151.5115
F21.61353.21662.15522.1552
F31.61353.21662.15522.1552
F41.51152.15522.15522.3609
F51.51152.15522.15522.3609

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 170.842 F2 S1 F4 87.142
F2 S1 F5 87.142 F3 S1 F4 87.142
F3 S1 F5 87.142 F4 S1 F5 102.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.323      
2 F -0.443      
3 F -0.443      
4 F -0.218      
5 F -0.218      


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 0.614 0.614
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.915 0.000 0.000
y 0.000 -37.464 0.000
z 0.000 0.000 -31.034
Traceless
 xyz
x 3.334 0.000 0.000
y 0.000 -6.489 0.000
z 0.000 0.000 3.155
Polar
3z2-r26.310
x2-y26.549
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.469 0.000 0.000
y 0.000 4.145 0.000
z 0.000 0.000 2.952


<r2> (average value of r2) Å2
<r2> 101.510
(<r2>)1/2 10.075