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

using model chemistry: TPSSh/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 TPSSh/6-31+G**
 hartrees
Energy at 0K-1794.577512
Energy at 298.15K 
HF Energy-1794.577512
Nuclear repulsion energy1440.634607
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 TPSSh/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 874 841 0.00      
2 A1 645 621 0.00      
3 A1 571 549 0.00      
4 A1 204 196 0.00      
5 B1 85 82 0.00      
6 B2 792 762 631.68      
7 B2 628 604 3.10      
8 B2 486 468 269.88      
9 E1 906 872 653.98      
9 E1 906 872 653.98      
10 E1 505 486 16.93      
10 E1 505 486 16.93      
11 E1 364 350 1.29      
11 E1 364 350 1.29      
12 E1 153 148 0.22      
12 E1 153 148 0.22      
13 E2 597 574 0.00      
13 E2 597 574 0.00      
14 E2 443 426 0.00      
14 E2 443 426 0.00      
15 E2 297 286 0.00      
15 E2 297 286 0.00      
16 E3 836 805 0.00      
16 E3 836 805 0.00      
17 E3 512 492 0.00      
17 E3 512 492 0.00      
18 E3 373 359 0.00      
18 E3 373 359 0.00      
19 E3 215 207 0.00      
19 E3 215 207 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7341.7 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 7066.4 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 TPSSh/6-31+G**
ABC
0.04220 0.02130 0.02130

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.173
S2 0.000 0.000 -1.173
F3 0.000 1.621 1.178
F4 -1.621 0.000 1.178
F5 0.000 -1.621 1.178
F6 1.621 0.000 1.178
F7 0.000 0.000 2.777
F8 1.146 1.146 -1.178
F9 1.146 -1.146 -1.178
F10 -1.146 -1.146 -1.178
F11 -1.146 1.146 -1.178
F12 0.000 0.000 -2.777

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.34691.62121.62121.62121.62121.60322.85592.85592.85592.85593.9501
S22.34692.85592.85592.85592.85593.95011.62121.62121.62121.62121.6032
F31.62122.85592.29273.24242.29272.27712.66213.81063.81062.66214.2737
F41.62122.85592.29272.29273.24242.27713.81063.81062.66212.66214.2737
F51.62122.85593.24242.29272.29272.27713.81062.66212.66213.81064.2737
F61.62122.85592.29273.24242.29272.27712.66212.66213.81063.81064.2737
F71.60323.95012.27712.27712.27712.27714.27374.27374.27374.27375.5533
F82.85591.62122.66213.81063.81062.66214.27372.29273.24242.29272.2771
F92.85591.62123.81063.81062.66212.66214.27372.29272.29273.24242.2771
F102.85591.62123.81062.66212.66213.81064.27373.24242.29272.29272.2771
F112.85591.62122.66212.66213.81063.81064.27372.29273.24242.29272.2771
F123.95011.60324.27374.27374.27374.27375.55332.27712.27712.27712.2771

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 90.146 S1 S2 F9 90.146
S1 S2 F10 90.146 S1 S2 F11 90.146
S1 S2 F12 180.000 S2 S1 F3 90.146
S2 S1 F4 90.146 S2 S1 F5 90.146
S2 S1 F6 90.146 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.707
F3 S1 F6 90.000 F3 S1 F7 89.854
F4 S1 F5 90.000 F4 S1 F6 179.707
F4 S1 F7 89.854 F5 S1 F6 90.000
F5 S1 F7 89.854 F6 S1 F7 89.854
F8 S2 F9 90.000 F8 S2 F10 179.707
F8 S2 F11 90.000 F8 S2 F12 89.854
F9 S2 F10 90.000 F9 S2 F11 179.707
F9 S2 F12 89.854 F10 S2 F11 90.000
F10 S2 F12 89.854 F11 S2 F12 89.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 2.109      
2 S 2.109      
3 F -0.404      
4 F -0.404      
5 F -0.404      
6 F -0.404      
7 F -0.495      
8 F -0.404      
9 F -0.404      
10 F -0.404      
11 F -0.404      
12 F -0.495      


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


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.374 0.000 0.000
y 0.000 8.374 0.000
z 0.000 0.000 11.047


<r2> (average value of r2) Å2
<r2> 520.350
(<r2>)1/2 22.811