return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-1791.682976
Energy at 298.15K 
HF Energy-1789.306147
Nuclear repulsion energy1469.594223
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 CCD/6-311G**
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 931 889 0.00      
2 A1 686 655 0.00      
3 A1 631 602 0.00      
4 A1 250 238 0.00      
5 B1 112 107 0.00      
6 B2 832 794 668.54      
7 B2 673 643 19.34      
8 B2 546 522 270.22      
9 E1 953 910 684.36      
9 E1 953 910 684.36      
10 E1 562 537 29.31      
10 E1 562 537 29.31      
11 E1 412 394 3.18      
11 E1 412 394 3.18      
12 E1 182 174 0.51      
12 E1 182 174 0.51      
13 E2 627 599 0.00      
13 E2 627 599 0.00      
14 E2 496 474 0.00      
14 E2 496 474 0.00      
15 E2 338 323 0.00      
15 E2 338 323 0.00      
16 E3 878 838 0.00      
16 E3 878 838 0.00      
17 E3 572 546 0.00      
17 E3 572 546 0.00      
18 E3 417 399 0.00      
18 E3 417 399 0.00      
19 E3 253 242 0.00      
19 E3 253 242 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8019.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7659.8 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 CCD/6-311G**
ABC
0.04382 0.02221 0.02221

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.148
S2 0.000 0.000 -1.148
F3 0.000 1.591 1.149
F4 -1.591 0.000 1.149
F5 0.000 -1.591 1.149
F6 1.591 0.000 1.149
F7 0.000 0.000 2.723
F8 1.125 1.125 -1.149
F9 1.125 -1.125 -1.149
F10 -1.125 -1.125 -1.149
F11 -1.125 1.125 -1.149
F12 0.000 0.000 -2.723

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.29511.59091.59091.59091.59091.57532.79382.79382.79382.79383.8704
S22.29512.79382.79382.79382.79383.87041.59091.59091.59091.59091.5753
F31.59092.79382.24993.18182.24992.23782.60083.73133.73132.60084.1861
F41.59092.79382.24992.24993.18182.23783.73133.73132.60082.60084.1861
F51.59092.79383.18182.24992.24992.23783.73132.60082.60083.73134.1861
F61.59092.79382.24993.18182.24992.23782.60082.60083.73133.73134.1861
F71.57533.87042.23782.23782.23782.23784.18614.18614.18614.18615.4458
F82.79381.59092.60083.73133.73132.60084.18612.24993.18182.24992.2378
F92.79381.59093.73133.73132.60082.60084.18612.24992.24993.18182.2378
F102.79381.59093.73132.60082.60083.73134.18613.18182.24992.24992.2378
F112.79381.59092.60082.60083.73133.73134.18612.24993.18182.24992.2378
F123.87041.57534.18614.18614.18614.18615.44582.23782.23782.23782.2378

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 90.056 S1 S2 F9 90.056
S1 S2 F10 90.056 S1 S2 F11 90.056
S1 S2 F12 180.000 S2 S1 F3 90.056
S2 S1 F4 90.056 S2 S1 F5 90.056
S2 S1 F6 90.056 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.888
F3 S1 F6 90.000 F3 S1 F7 89.944
F4 S1 F5 90.000 F4 S1 F6 179.888
F4 S1 F7 89.944 F5 S1 F6 90.000
F5 S1 F7 89.944 F6 S1 F7 89.944
F8 S2 F9 90.000 F8 S2 F10 179.888
F8 S2 F11 90.000 F8 S2 F12 89.944
F9 S2 F10 90.000 F9 S2 F11 179.888
F9 S2 F12 89.944 F10 S2 F11 90.000
F10 S2 F12 89.944 F11 S2 F12 89.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability