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All results from a given calculation for SF5 (Sulfur pentafluoride)

using model chemistry: B3LYP/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 2A1
1 2 no CS 2A'

Conformer 1 (C4V)

Jump to S1C2
Energy calculated at B3LYP/Def2TZVPP
 hartrees
Energy at 0K-897.558898
Energy at 298.15K-897.562042
HF Energy-897.558898
Nuclear repulsion energy413.215921
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 B3LYP/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 869 836 153.67      
2 A1 606 583 9.21      
3 A1 523 503 29.22      
4 B1 442 426 0.00      
5 B2 555 534 0.00      
6 B2 223 215 0.00      
7 E 785 755 480.45      
7 E 785 755 480.45      
8 E 499 480 0.11      
8 E 499 480 0.11      
9 E 341 328 0.01      
9 E 341 328 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 3232.9 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 3112.0 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 B3LYP/Def2TZVPP
ABC
0.11969 0.11969 0.08434

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.199
F2 0.000 0.000 -1.367
F3 0.000 1.621 0.253
F4 -1.621 0.000 0.253
F5 0.000 -1.621 0.253
F6 1.621 0.000 0.253

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.56541.62191.62191.62191.6219
F21.56542.29192.29192.29192.2919
F31.62192.29192.29233.24192.2923
F41.62192.29192.29232.29233.2419
F51.62192.29193.24192.29232.2923
F61.62192.29192.29233.24192.2923

picture of Sulfur pentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 91.940 F2 S1 F4 91.940
F2 S1 F5 91.940 F2 S1 F6 91.940
F3 S1 F4 89.934 F3 S1 F5 176.121
F3 S1 F6 89.934 F4 S1 F5 89.934
F4 S1 F6 176.121 F5 S1 F6 89.934
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.996      
2 F -0.149      
3 F -0.212      
4 F -0.212      
5 F -0.212      
6 F -0.212      


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 0.284 0.284
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.310 0.000 0.000
y 0.000 -39.310 0.000
z 0.000 0.000 -35.845
Traceless
 xyz
x -1.733 0.000 0.000
y 0.000 -1.733 0.000
z 0.000 0.000 3.465
Polar
3z2-r26.931
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.447 0.000 0.000
y 0.000 4.447 0.000
z 0.000 0.000 3.150


<r2> (average value of r2) Å2
<r2> 137.925
(<r2>)1/2 11.744

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYP/Def2TZVPP
 hartrees
Energy at 0K-897.558899
Energy at 298.15K-897.562038
HF Energy-897.558899
Nuclear repulsion energy413.078770
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 B3LYP/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 869 837 153.71      
2 A' 783 754 480.21      
3 A' 605 582 9.02      
4 A' 554 533 0.00      
5 A' 522 503 29.23      
6 A' 499 480 0.09      
7 A' 340 328 0.02      
8 A' 224 215 0.00      
9 A" 783 754 480.19      
10 A" 498 480 0.09      
11 A" 442 425 0.00      
12 A" 340 328 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 3228.9 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 3108.2 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 B3LYP/Def2TZVPP
ABC
0.11962 0.11962 0.08427

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.193 0.086 0.000
F2 -1.382 0.055 0.000
F3 0.427 1.581 0.000
F4 0.204 0.109 1.675
F5 0.204 -2.007 0.000
F6 0.204 0.109 -1.675

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.57551.51261.67502.09301.6750
F21.57552.36692.30732.60072.3073
F31.51262.36692.24103.59432.2410
F41.67502.30732.24102.69793.3496
F52.09302.60073.59432.69792.6979
F61.67502.30732.24103.34962.6979

picture of Sulfur pentafluoride state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 100.051 F2 S1 F4 90.389
F2 S1 F5 89.136 F2 S1 F6 90.389
F3 S1 F4 89.193 F3 S1 F5 170.813
F3 S1 F6 89.193 F4 S1 F5 90.756
F4 S1 F6 178.309 F5 S1 F6 90.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.996      
2 F -0.148      
3 F -0.212      
4 F -0.212      
5 F -0.212      
6 F -0.212      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 -0.281 0.000 0.281
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.319 -0.000 0.000
y -0.000 -35.841 0.000
z 0.000 0.000 -39.320
Traceless
 xyz
x -1.738 -0.000 0.000
y -0.000 3.478 0.000
z 0.000 0.000 -1.740
Polar
3z2-r2-3.479
x2-y2-3.478
xy-0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.452 0.000 0.000
y 0.000 3.150 0.000
z 0.000 0.000 4.453


<r2> (average value of r2) Å2
<r2> 138.010
(<r2>)1/2 11.748