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

using model chemistry: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-797.026640
Energy at 298.15K-797.028884
HF Energy-797.026640
Nuclear repulsion energy293.101654
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 HSEh1PBE/6-31+G**
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 869 830 116.53      
2 A1 559 534 3.72      
3 A1 491 469 23.99      
4 A1 200 191 0.96      
5 A2 433 413 0.00      
6 B1 851 812 188.20      
7 B1 326 312 12.36      
8 B2 751 717 659.35      
9 B2 495 473 0.71      

Unscaled Zero Point Vibrational Energy (zpe) 2487.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2375.3 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 HSEh1PBE/6-31+G**
ABC
0.21251 0.13142 0.10280

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.388
F2 0.000 1.674 0.268
F3 0.000 -1.674 0.268
F4 1.230 0.000 -0.613
F5 -1.230 0.000 -0.613

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.67831.67831.58621.5862
F21.67833.34792.25642.2564
F31.67833.34792.25642.2564
F41.58622.25642.25642.4607
F51.58622.25642.25642.4607

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 171.761 F2 S1 F4 87.401
F2 S1 F5 87.401 F3 S1 F4 87.401
F3 S1 F5 87.401 F4 S1 F5 101.734
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.708      
2 F -0.461      
3 F -0.461      
4 F -0.393      
5 F -0.393      


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 0.986 0.986
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.779 0.000 0.000
y 0.000 -38.487 0.000
z 0.000 0.000 -31.115
Traceless
 xyz
x 3.022 0.000 0.000
y 0.000 -7.040 0.000
z 0.000 0.000 4.018
Polar
3z2-r28.037
x2-y26.708
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.856 0.000 0.000
y 0.000 5.000 0.000
z 0.000 0.000 3.157


<r2> (average value of r2) Å2
<r2> 109.253
(<r2>)1/2 10.452