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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-1788.141140
Energy at 298.15K 
HF Energy-1788.141140
Nuclear repulsion energy1457.766926
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 LSDA/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 891 878 0.00      
2 A1 659 649 0.00      
3 A1 571 562 0.00      
4 A1 224 220 0.00      
5 B1 87 85 0.00      
6 B2 807 795 601.97      
7 B2 635 625 1.22      
8 B2 491 483 246.02      
9 E1 927 913 651.68      
9 E1 927 913 651.68      
10 E1 501 494 17.28      
10 E1 501 494 17.28      
11 E1 361 356 1.61      
11 E1 361 356 1.61      
12 E1 155 152 0.25      
12 E1 155 152 0.25      
13 E2 609 600 0.00      
13 E2 609 600 0.00      
14 E2 441 435 0.00      
14 E2 441 435 0.00      
15 E2 292 287 0.00      
15 E2 292 287 0.00      
16 E3 852 840 0.00      
16 E3 852 840 0.00      
17 E3 507 500 0.00      
17 E3 507 500 0.00      
18 E3 370 364 0.00      
18 E3 370 364 0.00      
19 E3 215 211 0.00      
19 E3 215 211 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7411.1 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 7300.0 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 LSDA/6-31+G**
ABC
0.04278 0.02201 0.02201

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.147
S2 0.000 0.000 -1.147
F3 0.000 1.610 1.147
F4 -1.610 0.000 1.147
F5 0.000 -1.610 1.147
F6 1.610 0.000 1.147
F7 0.000 0.000 2.738
F8 1.139 1.139 -1.147
F9 1.139 -1.139 -1.147
F10 -1.139 -1.139 -1.147
F11 -1.139 1.139 -1.147
F12 0.000 0.000 -2.738

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.29371.61011.61011.61011.61011.59152.80272.80272.80272.80273.8852
S22.29372.80272.80272.80272.80273.88521.61011.61011.61011.61011.5915
F31.61012.80272.27713.22032.27712.26372.60443.75713.75712.60444.2060
F41.61012.80272.27712.27713.22032.26373.75713.75712.60442.60444.2060
F51.61012.80273.22032.27712.27712.26373.75712.60442.60443.75714.2060
F61.61012.80272.27713.22032.27712.26372.60442.60443.75713.75714.2060
F71.59153.88522.26372.26372.26372.26374.20604.20604.20604.20605.4767
F82.80271.61012.60443.75713.75712.60444.20602.27713.22032.27712.2637
F92.80271.61013.75713.75712.60442.60444.20602.27712.27713.22032.2637
F102.80271.61013.75712.60442.60443.75714.20603.22032.27712.27712.2637
F112.80271.61012.60442.60443.75713.75714.20602.27713.22032.27712.2637
F123.88521.59154.20604.20604.20604.20605.47672.26372.26372.26372.2637

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 90.013 S1 S2 F9 90.013
S1 S2 F10 90.013 S1 S2 F11 90.013
S1 S2 F12 180.000 S2 S1 F3 90.013
S2 S1 F4 90.013 S2 S1 F5 90.013
S2 S1 F6 90.013 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.973
F3 S1 F6 90.000 F3 S1 F7 89.987
F4 S1 F5 90.000 F4 S1 F6 179.973
F4 S1 F7 89.987 F5 S1 F6 90.000
F5 S1 F7 89.987 F6 S1 F7 89.987
F8 S2 F9 90.000 F8 S2 F10 179.973
F8 S2 F11 90.000 F8 S2 F12 89.987
F9 S2 F10 90.000 F9 S2 F11 179.973
F9 S2 F12 89.987 F10 S2 F11 90.000
F10 S2 F12 89.987 F11 S2 F12 89.987
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.938      
2 S 1.938      
3 F -0.372      
4 F -0.372      
5 F -0.372      
6 F -0.372      
7 F -0.451      
8 F -0.372      
9 F -0.372      
10 F -0.372      
11 F -0.372      
12 F -0.451      


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 -78.102 0.000 0.000
y 0.000 -78.102 0.000
z 0.000 0.000 -76.861
Traceless
 xyz
x -0.620 0.000 0.000
y 0.000 -0.620 0.000
z 0.000 0.000 1.241
Polar
3z2-r22.481
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 8.422 0.000 0.000
y 0.000 8.422 0.000
z 0.000 0.000 10.774


<r2> (average value of r2) Å2
<r2> 507.007
(<r2>)1/2 22.517