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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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=FULLultrafine/TZVP
 hartrees
Energy at 0K-1794.098286
Energy at 298.15K 
HF Energy-1793.228983
Nuclear repulsion energy1442.693790
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=FULLultrafine/TZVP
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 220 220 0.00      
2 B1 90 90 0.00      
3 B2 635 635 0.00      
4 B2 625 625 9.99      
5 B2 591 591 0.00      
6 B2 504 504 263.53      
7 E1 165 165 0.38      
8 E1 165 165 0.38      
9 E2 902 902 689.77      
9 E2 902 902 689.77      
10 E2 873 873 0.00      
10 E2 829 829 0.00      
11 E2 829 829 0.00      
11 E2 789 789 681.62      
12 E2 591 591 0.00      
12 E2 591 591 0.00      
13 E2 538 538 0.00      
13 E2 538 538 0.00      
14 E2 530 530 16.08      
14 E2 530 530 16.08      
15 E2 469 469 0.00      
15 E2 469 469 0.00      
16 E2 394 394 0.00      
16 E2 394 394 0.00      
17 E2 385 385 1.51      
17 E2 385 385 1.51      
18 E2 312 312 0.00      
18 E2 312 312 0.00      
19 E3 229 229 0.00      
19 E3 229 229 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7503.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7503.8 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 B2PLYP=FULLultrafine/TZVP
ABC
0.04244 0.02130 0.02130

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.178
S2 0.000 0.000 -1.178
F3 0.000 1.617 1.180
F4 -1.617 0.000 1.180
F5 0.000 -1.617 1.180
F6 1.617 0.000 1.180
F7 0.000 0.000 2.774
F8 1.143 1.143 -1.180
F9 1.143 -1.143 -1.180
F10 -1.143 -1.143 -1.180
F11 -1.143 1.143 -1.180
F12 0.000 0.000 -2.774

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.35501.61661.61661.61661.61661.59682.85842.85842.85842.85843.9519
S22.35502.85842.85842.85842.85843.95191.61661.61661.61661.61661.5968
F31.61662.85842.28633.23332.28632.27072.66433.80673.80672.66434.2718
F41.61662.85842.28632.28633.23332.27073.80673.80672.66432.66434.2718
F51.61662.85843.23332.28632.28632.27073.80672.66432.66433.80674.2718
F61.61662.85842.28633.23332.28632.27072.66432.66433.80673.80674.2718
F71.59683.95192.27072.27072.27072.27074.27184.27184.27184.27185.5487
F82.85841.61662.66433.80673.80672.66434.27182.28633.23332.28632.2707
F92.85841.61663.80673.80672.66432.66434.27182.28632.28633.23332.2707
F102.85841.61663.80672.66432.66433.80674.27183.23332.28632.28632.2707
F112.85841.61662.66432.66433.80673.80674.27182.28633.23332.28632.2707
F123.95191.59684.27184.27184.27184.27185.54872.27072.27072.27072.2707

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 90.081 S1 S2 F9 90.081
S1 S2 F10 90.081 S1 S2 F11 90.081
S1 S2 F12 180.000 S2 S1 F3 90.081
S2 S1 F4 90.081 S2 S1 F5 90.081
S2 S1 F6 90.081 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.839
F3 S1 F6 90.000 F3 S1 F7 89.919
F4 S1 F5 90.000 F4 S1 F6 179.839
F4 S1 F7 89.919 F5 S1 F6 90.000
F5 S1 F7 89.919 F6 S1 F7 89.919
F8 S2 F9 90.000 F8 S2 F10 179.839
F8 S2 F11 90.000 F8 S2 F12 89.919
F9 S2 F10 90.000 F9 S2 F11 179.839
F9 S2 F12 89.919 F10 S2 F11 90.000
F10 S2 F12 89.919 F11 S2 F12 89.919
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability