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

using model chemistry: MP2=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at MP2=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-1792.018120
Energy at 298.15K 
HF Energy-1789.198370
Nuclear repulsion energy1491.237526
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 MP2=FULL/6-31G(2df,p)
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 970 912 0.00      
2 A1 706 663 0.00      
3 A1 651 612 0.00      
4 A1 276 260 0.00      
5 B1 123 116 0.00      
6 B2 868 816 562.77      
7 B2 690 649 17.06      
8 B2 563 529 178.99      
9 E1 965 907 561.07      
9 E1 965 907 561.07      
10 E1 573 539 13.99      
10 E1 573 539 13.99      
11 E1 423 397 1.85      
11 E1 423 397 1.85      
12 E1 198 186 0.27      
12 E1 198 186 0.27      
13 E2 642 604 0.00      
13 E2 642 604 0.00      
14 E2 503 473 0.00      
14 E2 503 473 0.00      
15 E2 356 334 0.00      
15 E2 356 334 0.00      
16 E3 887 833 0.00      
16 E3 887 833 0.00      
17 E3 584 549 0.00      
17 E3 584 549 0.00      
18 E3 429 403 0.00      
18 E3 429 403 0.00      
19 E3 269 252 0.00      
19 E3 269 252 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8251.2 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 7755.3 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 MP2=FULL/6-31G(2df,p)
ABC
0.04463 0.02308 0.02308

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.115
S2 0.000 0.000 -1.115
F3 0.000 1.576 1.120
F4 -1.576 0.000 1.120
F5 0.000 -1.576 1.120
F6 1.576 0.000 1.120
F7 0.000 0.000 2.672
F8 1.115 1.115 -1.120
F9 1.115 -1.115 -1.120
F10 -1.115 -1.115 -1.120
F11 -1.115 1.115 -1.120
F12 0.000 0.000 -2.672

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.23051.57651.57651.57651.57651.55692.73522.73522.73522.73523.7875
S22.23052.73522.73522.73522.73523.78751.57651.57651.57651.57651.5569
F31.57652.73522.22943.15292.22942.21242.54413.67453.67452.54414.1067
F41.57652.73522.22942.22943.15292.21243.67453.67452.54412.54414.1067
F51.57652.73523.15292.22942.22942.21243.67452.54412.54413.67454.1067
F61.57652.73522.22943.15292.22942.21242.54412.54413.67453.67454.1067
F71.55693.78752.21242.21242.21242.21244.10674.10674.10674.10675.3444
F82.73521.57652.54413.67453.67452.54414.10672.22943.15292.22942.2124
F92.73521.57653.67453.67452.54412.54414.10672.22942.22943.15292.2124
F102.73521.57653.67452.54412.54413.67454.10673.15292.22942.22942.2124
F112.73521.57652.54412.54413.67453.67454.10672.22943.15292.22942.2124
F123.78751.55694.10674.10674.10674.10675.34442.21242.21242.21242.2124

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 90.168 S1 S2 F9 90.168
S1 S2 F10 90.168 S1 S2 F11 90.168
S1 S2 F12 180.000 S2 S1 F3 90.168
S2 S1 F4 90.168 S2 S1 F5 90.168
S2 S1 F6 90.168 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.663
F3 S1 F6 90.000 F3 S1 F7 89.832
F4 S1 F5 90.000 F4 S1 F6 179.663
F4 S1 F7 89.832 F5 S1 F6 90.000
F5 S1 F7 89.832 F6 S1 F7 89.832
F8 S2 F9 90.000 F8 S2 F10 179.663
F8 S2 F11 90.000 F8 S2 F12 89.832
F9 S2 F10 90.000 F9 S2 F11 179.663
F9 S2 F12 89.832 F10 S2 F11 90.000
F10 S2 F12 89.832 F11 S2 F12 89.832
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability