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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-1792.761606
Energy at 298.15K 
HF Energy-1792.206637
Nuclear repulsion energy1315.747627
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 B2PLYP=FULL/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 125 125 0.00      
2 B1 45 45 0.00      
3 E1 796 796 318.40      
4 E1 796 796 318.40      
5 E2 777 777 0.00      
6 E2 756 756 315.46      
7 E2 544 544 0.00      
8 E2 541 541 20.18      
9 E2 538 538 0.00      
9 E2 538 538 0.00      
10 E2 394 394 0.00      
10 E2 354 354 251.41      
11 E2 350 350 19.90      
11 E2 350 350 19.90      
12 E2 348 348 0.01      
12 E2 348 348 0.01      
13 E2 304 304 0.00      
13 E2 304 304 0.00      
14 E2 239 239 0.00      
14 E2 239 239 0.00      
15 E2 236 236 2.43      
15 E2 236 236 2.43      
16 E2 176 176 0.00      
16 E2 176 176 0.00      
17 E2 117 117 0.00      
17 E2 117 117 0.00      
18 E2 84 84 0.44      
18 E2 84 84 0.44      
19 E3 756 756 0.00      
19 E3 756 756 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5712.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5712.0 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 B2PLYP=FULL/6-31G
ABC
0.03563 0.01755 0.01755

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.330
S2 0.000 0.000 -1.330
F3 0.000 1.764 1.303
F4 -1.764 0.000 1.303
F5 0.000 -1.764 1.303
F6 1.764 0.000 1.303
F7 0.000 0.000 3.047
F8 1.248 1.248 -1.303
F9 1.248 -1.248 -1.303
F10 -1.248 -1.248 -1.303
F11 -1.248 1.248 -1.303
F12 0.000 0.000 -3.047

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.66031.76451.76451.76451.76451.71643.16933.16933.16933.16934.3767
S22.66033.16933.16933.16933.16934.37671.76451.76451.76451.76451.7164
F31.76453.16932.49503.52852.49502.48062.93464.17324.17322.93464.6935
F41.76453.16932.49502.49503.52852.48064.17324.17322.93462.93464.6935
F51.76453.16933.52852.49502.49502.48064.17322.93462.93464.17324.6935
F61.76453.16932.49503.52852.49502.48062.93462.93464.17324.17324.6935
F71.71644.37672.48062.48062.48062.48064.69354.69354.69354.69356.0931
F83.16931.76452.93464.17324.17322.93464.69352.49503.52852.49502.4806
F93.16931.76454.17324.17322.93462.93464.69352.49502.49503.52852.4806
F103.16931.76454.17322.93462.93464.17324.69353.52852.49502.49502.4806
F113.16931.76452.93462.93464.17324.17324.69352.49503.52852.49502.4806
F124.37671.71644.69354.69354.69354.69356.09312.48062.48062.48062.4806

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 89.109 S1 S2 F9 89.109
S1 S2 F10 89.109 S1 S2 F11 89.109
S1 S2 F12 180.000 S2 S1 F3 89.109
S2 S1 F4 89.109 S2 S1 F5 89.109
S2 S1 F6 89.109 S2 S1 F7 180.000
F3 S1 F4 89.986 F3 S1 F5 178.218
F3 S1 F6 89.986 F3 S1 F7 90.891
F4 S1 F5 89.986 F4 S1 F6 178.218
F4 S1 F7 90.891 F5 S1 F6 89.986
F5 S1 F7 90.891 F6 S1 F7 90.891
F8 S2 F9 89.986 F8 S2 F10 178.218
F8 S2 F11 89.986 F8 S2 F12 90.891
F9 S2 F10 89.986 F9 S2 F11 178.218
F9 S2 F12 90.891 F10 S2 F11 89.986
F10 S2 F12 90.891 F11 S2 F12 90.891
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability