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All results from a given calculation for S2F10 (disulphur decafluoride)

using model chemistry: M06-2X/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-1785.117154
Energy at 298.15K 
HF Energy-1785.117154
Nuclear repulsion energy1500.479740
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 M06-2X/3-21G*
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 1075 1018 0.00      
2 A1 771 730 0.00      
3 A1 667 632 0.00      
4 A1 292 277 0.00      
5 B1 134 126 0.00      
6 B2 978 926 586.26      
7 B2 746 707 0.48      
8 B2 584 554 300.56      
9 E1 1091 1033 596.97      
9 E1 1091 1033 596.97      
10 E1 559 530 38.33      
10 E1 559 530 38.33      
11 E1 416 394 7.52      
11 E1 416 394 7.52      
12 E1 190 180 1.10      
12 E1 190 180 1.10      
13 E2 725 687 0.00      
13 E2 725 687 0.00      
14 E2 488 462 0.00      
14 E2 488 462 0.00      
15 E2 350 331 0.00      
15 E2 350 331 0.00      
16 E3 1016 963 0.00      
16 E3 1016 963 0.00      
17 E3 563 533 0.00      
17 E3 563 533 0.00      
18 E3 418 396 0.00      
18 E3 418 396 0.00      
19 E3 264 250 0.00      
19 E3 264 250 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8703.8 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 8244.2 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 M06-2X/3-21G*
ABC
0.04430 0.02378 0.02378

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.078
S2 0.000 0.000 -1.078
F3 0.000 1.582 1.082
F4 -1.582 0.000 1.082
F5 0.000 -1.582 1.082
F6 1.582 0.000 1.082
F7 0.000 0.000 2.648
F8 1.119 1.119 -1.082
F9 1.119 -1.119 -1.082
F10 -1.119 -1.119 -1.082
F11 -1.119 1.119 -1.082
F12 0.000 0.000 -2.648

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.15551.58241.58241.58241.58241.57012.67742.67742.67742.67743.7256
S22.15552.67742.67742.67742.67743.72561.58241.58241.58241.58241.5701
F31.58242.67742.23783.16482.23782.22622.47973.63753.63752.47974.0516
F41.58242.67742.23782.23783.16482.22623.63753.63752.47972.47974.0516
F51.58242.67743.16482.23782.23782.22623.63752.47972.47973.63754.0516
F61.58242.67742.23783.16482.23782.22622.47972.47973.63753.63754.0516
F71.57013.72562.22622.22622.22622.22624.05164.05164.05164.05165.2957
F82.67741.58242.47973.63753.63752.47974.05162.23783.16482.23782.2262
F92.67741.58243.63753.63752.47972.47974.05162.23782.23783.16482.2262
F102.67741.58243.63752.47972.47973.63754.05163.16482.23782.23782.2262
F112.67741.58242.47972.47973.63753.63754.05162.23783.16482.23782.2262
F123.72561.57014.05164.05164.05164.05165.29572.22622.22622.22622.2262

picture of disulphur decafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F8 90.151 S1 S2 F9 90.151
S1 S2 F10 90.151 S1 S2 F11 90.151
S1 S2 F12 180.000 S2 S1 F3 90.151
S2 S1 F4 90.151 S2 S1 F5 90.151
S2 S1 F6 90.151 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.697
F3 S1 F6 90.000 F3 S1 F7 89.849
F4 S1 F5 90.000 F4 S1 F6 179.697
F4 S1 F7 89.849 F5 S1 F6 90.000
F5 S1 F7 89.849 F6 S1 F7 89.849
F8 S2 F9 90.000 F8 S2 F10 179.697
F8 S2 F11 90.000 F8 S2 F12 89.849
F9 S2 F10 90.000 F9 S2 F11 179.697
F9 S2 F12 89.849 F10 S2 F11 90.000
F10 S2 F12 89.849 F11 S2 F12 89.849
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.507      
2 S 1.507      
3 F -0.306      
4 F -0.306      
5 F -0.306      
6 F -0.306      
7 F -0.284      
8 F -0.306      
9 F -0.306      
10 F -0.306      
11 F -0.306      
12 F -0.284      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -76.383 0.000 0.000
y 0.000 -76.383 0.000
z 0.000 0.000 -75.503
Traceless
 xyz
x -0.440 0.000 0.000
y 0.000 -0.440 0.000
z 0.000 0.000 0.880
Polar
3z2-r21.759
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 4.762 0.000 0.000
y 0.000 4.762 0.000
z 0.000 0.000 5.757


<r2> (average value of r2) Å2
<r2> 475.462
(<r2>)1/2 21.805