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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-1793.577391
Energy at 298.15K 
HF Energy-1792.844597
Nuclear repulsion energy1446.017020
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/6-31+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 ?a 885 842 0.00      
2 ?a 802 762 647.57      
3 ?a 653 621 0.00      
4 ?a 638 607 5.76      
5 ?a 587 558 0.00      
6 ?a 503 478 269.84      
7 A1 219 208 0.00      
8 B1 89 85 0.00      
9 B2 916 872 669.94      
9 B2 916 872 669.94      
10 B2 846 804 0.00      
10 B2 846 804 0.00      
11 B2 529 503 0.00      
11 B2 529 503 0.00      
12 B2 522 496 17.56      
12 B2 522 496 17.56      
13 B2 386 367 0.00      
13 B2 386 367 0.00      
14 B2 379 360 1.49      
14 B2 379 360 1.49      
15 E2 606 576 0.00      
15 E2 606 576 0.00      
16 E2 459 437 0.00      
16 E2 459 437 0.00      
17 E2 307 292 0.00      
17 E2 307 292 0.00      
18 E2 226 215 0.00      
18 E2 226 215 0.00      
19 E2 162 154 0.23      
19 E2 162 154 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 7525.7 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 7157.0 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/6-31+G**
ABC
0.04241 0.02151 0.02151

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.166
S2 0.000 0.000 -1.166
F3 0.000 1.617 1.169
F4 -1.617 0.000 1.169
F5 0.000 -1.617 1.169
F6 1.617 0.000 1.169
F7 0.000 0.000 2.765
F8 1.144 1.144 -1.169
F9 1.144 -1.144 -1.169
F10 -1.144 -1.144 -1.169
F11 -1.144 1.144 -1.169
F12 0.000 0.000 -2.765

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.33101.61731.61731.61731.61731.59912.84012.84012.84012.84013.9302
S22.33102.84012.84012.84012.84013.93021.61731.61731.61731.61731.5991
F31.61732.84012.28713.23452.28712.27182.64573.79443.79442.64574.2533
F41.61732.84012.28712.28713.23452.27183.79443.79442.64572.64574.2533
F51.61732.84013.23452.28712.28712.27183.79442.64572.64573.79444.2533
F61.61732.84012.28713.23452.28712.27182.64572.64573.79443.79444.2533
F71.59913.93022.27182.27182.27182.27184.25334.25334.25334.25335.5293
F82.84011.61732.64573.79443.79442.64574.25332.28713.23452.28712.2718
F92.84011.61733.79443.79442.64572.64574.25332.28712.28713.23452.2718
F102.84011.61733.79442.64572.64573.79444.25333.23452.28712.28712.2718
F112.84011.61732.64572.64573.79443.79444.25332.28713.23452.28712.2718
F123.93021.59914.25334.25334.25334.25335.52932.27182.27182.27182.2718

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 90.128 S1 S2 F9 90.128
S1 S2 F10 90.128 S1 S2 F11 90.128
S1 S2 F12 180.000 S2 S1 F3 90.128
S2 S1 F4 90.128 S2 S1 F5 90.128
S2 S1 F6 90.128 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.744
F3 S1 F6 90.000 F3 S1 F7 89.872
F4 S1 F5 90.000 F4 S1 F6 179.744
F4 S1 F7 89.872 F5 S1 F6 90.000
F5 S1 F7 89.872 F6 S1 F7 89.872
F8 S2 F9 90.000 F8 S2 F10 179.744
F8 S2 F11 90.000 F8 S2 F12 89.872
F9 S2 F10 90.000 F9 S2 F11 179.744
F9 S2 F12 89.872 F10 S2 F11 90.000
F10 S2 F12 89.872 F11 S2 F12 89.872
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability