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

using model chemistry: HF/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at HF/6-31G*
 hartrees
Energy at 0K-1789.067838
Energy at 298.15K 
HF Energy-1789.067838
Nuclear repulsion energy1501.033621
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/6-31G*
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 1064 956 0.00 2.24 0.09 0.16
2 A1 786 706 0.00 21.11 0.00 0.01
3 A1 697 626 0.00 4.04 0.45 0.62
4 A1 305 274 0.00 5.98 0.23 0.38
5 B1 135 121 0.00 0.00 0.00 0.00
6 B2 940 845 695.98 0.00 0.00 0.00
7 B2 760 683 11.18 0.00 0.00 0.00
8 B2 600 539 281.76 0.00 0.00 0.00
9 E1 1096 985 746.06 0.00 0.00 0.00
9 E1 1096 985 746.06 0.00 0.00 0.00
10 E1 605 544 31.30 0.00 0.00 0.00
10 E1 605 544 31.30 0.00 0.00 0.00
11 E1 452 406 4.29 0.00 0.00 0.00
11 E1 452 406 4.29 0.00 0.00 0.00
12 E1 211 190 0.56 0.00 0.00 0.00
12 E1 211 190 0.56 0.00 0.00 0.00
13 E2 723 650 0.00 3.19 0.75 0.86
13 E2 723 650 0.00 3.19 0.75 0.86
14 E2 537 483 0.00 0.80 0.75 0.86
14 E2 537 483 0.00 0.80 0.75 0.86
15 E2 380 342 0.00 0.02 0.75 0.86
15 E2 380 342 0.00 0.02 0.75 0.86
16 E3 1018 914 0.00 1.37 0.75 0.86
16 E3 1018 914 0.00 1.37 0.75 0.86
17 E3 617 555 0.00 0.07 0.75 0.86
17 E3 617 555 0.00 0.07 0.75 0.86
18 E3 458 411 0.00 1.90 0.75 0.86
18 E3 458 411 0.00 1.90 0.75 0.86
19 E3 293 263 0.00 0.45 0.75 0.86
19 E3 293 263 0.00 0.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9033.1 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 8116.3 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 HF/6-31G*
ABC
0.04522 0.02339 0.02339

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.100
S2 0.000 0.000 -1.100
F3 0.000 1.566 1.115
F4 -1.566 0.000 1.115
F5 0.000 -1.566 1.115
F6 1.566 0.000 1.115
F7 0.000 0.000 2.656
F8 1.107 1.107 -1.115
F9 1.107 -1.107 -1.115
F10 -1.107 -1.107 -1.115
F11 -1.107 1.107 -1.115
F12 0.000 0.000 -2.656

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.19931.56631.56631.56631.56631.55622.71252.71252.71252.71253.7556
S22.19932.71252.71252.71252.71253.75561.56631.56631.56631.56631.5562
F31.56632.71252.21503.13242.21502.19722.53173.65343.65342.53174.0832
F41.56632.71252.21502.21503.13242.19723.65343.65342.53172.53174.0832
F51.56632.71253.13242.21502.21502.19723.65342.53172.53173.65344.0832
F61.56632.71252.21503.13242.21502.19722.53172.53173.65343.65344.0832
F71.55623.75562.19722.19722.19722.19724.08324.08324.08324.08325.3118
F82.71251.56632.53173.65343.65342.53174.08322.21503.13242.21502.1972
F92.71251.56633.65343.65342.53172.53174.08322.21502.21503.13242.1972
F102.71251.56633.65342.53172.53173.65344.08323.13242.21502.21502.1972
F112.71251.56632.53172.53173.65343.65344.08322.21503.13242.21502.1972
F123.75561.55624.08324.08324.08324.08325.31182.19722.19722.19722.1972

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 90.559 S1 S2 F9 90.559
S1 S2 F10 90.559 S1 S2 F11 90.559
S1 S2 F12 180.000 S2 S1 F3 90.559
S2 S1 F4 90.559 S2 S1 F5 90.559
S2 S1 F6 90.559 S2 S1 F7 180.000
F3 S1 F4 89.995 F3 S1 F5 178.882
F3 S1 F6 89.995 F3 S1 F7 89.441
F4 S1 F5 89.995 F4 S1 F6 178.882
F4 S1 F7 89.441 F5 S1 F6 89.995
F5 S1 F7 89.441 F6 S1 F7 89.441
F8 S2 F9 89.995 F8 S2 F10 178.882
F8 S2 F11 89.995 F8 S2 F12 89.441
F9 S2 F10 89.995 F9 S2 F11 178.882
F9 S2 F12 89.441 F10 S2 F11 89.995
F10 S2 F12 89.441 F11 S2 F12 89.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.884      
2 S 1.884      
3 F -0.385      
4 F -0.385      
5 F -0.385      
6 F -0.385      
7 F -0.345      
8 F -0.385      
9 F -0.385      
10 F -0.385      
11 F -0.385      
12 F -0.345      


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 -76.469 0.000 0.000
y 0.000 -76.469 0.000
z 0.000 0.000 -76.148
Traceless
 xyz
x -0.160 0.000 0.000
y 0.000 -0.160 0.000
z 0.000 0.000 0.321
Polar
3z2-r20.641
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 5.710 0.000 0.000
y 0.000 5.710 0.000
z 0.000 0.000 6.955


<r2> (average value of r2) Å2
<r2> 479.480
(<r2>)1/2 21.897