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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-1793.804868
Energy at 298.15K 
HF Energy-1792.978997
Nuclear repulsion energy1436.461965
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/aug-cc-pVDZ
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 881 848 0.00      
2 A1 584 562 0.00      
3 A1 221 213 0.00      
4 B1 92 88 0.00      
5 B2 799 768 590.18      
6 B2 496 477 246.57      
7 E1 917 883 598.90      
8 E1 917 883 598.90      
9 E2 643 619 0.00      
9 E2 627 604 1.79      
10 E2 608 586 0.00      
10 E2 608 586 0.00      
11 E2 519 500 0.00      
11 E2 519 500 0.00      
12 E2 510 490 14.56      
12 E2 510 490 14.56      
13 E2 445 428 0.00      
13 E2 445 428 0.00      
14 E2 376 362 0.00      
14 E2 376 362 0.00      
15 E2 370 356 0.82      
15 E2 370 356 0.82      
16 E2 306 294 0.00      
16 E2 306 294 0.00      
17 E2 224 215 0.00      
17 E2 224 215 0.00      
18 E2 163 156 0.19      
18 E2 163 156 0.19      
19 E3 851 819 0.00      
19 E3 851 819 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7459.6 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 7178.4 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/aug-cc-pVDZ
ABC
0.04176 0.02127 0.02127

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.169
S2 0.000 0.000 -1.169
F3 0.000 1.630 1.174
F4 -1.630 0.000 1.174
F5 0.000 -1.630 1.174
F6 1.630 0.000 1.174
F7 0.000 0.000 2.782
F8 1.152 1.152 -1.174
F9 1.152 -1.152 -1.174
F10 -1.152 -1.152 -1.174
F11 -1.152 1.152 -1.174
F12 0.000 0.000 -2.782

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.33851.62981.62981.62981.62981.61242.85422.85422.85422.85423.9509
S22.33852.85422.85422.85422.85423.95091.62981.62981.62981.62981.6124
F31.62982.85422.30483.25952.30482.28932.65863.81853.81852.65864.2782
F41.62982.85422.30482.30483.25952.28933.81853.81852.65862.65864.2782
F51.62982.85423.25952.30482.30482.28933.81852.65862.65863.81854.2782
F61.62982.85422.30483.25952.30482.28932.65862.65863.81853.81854.2782
F71.61243.95092.28932.28932.28932.28934.27824.27824.27824.27825.5633
F82.85421.62982.65863.81853.81852.65864.27822.30483.25952.30482.2893
F92.85421.62983.81853.81852.65862.65864.27822.30482.30483.25952.2893
F102.85421.62983.81852.65862.65863.81854.27823.25952.30482.30482.2893
F112.85421.62982.65862.65863.81853.81854.27822.30483.25952.30482.2893
F123.95091.61244.27824.27824.27824.27825.56332.28932.28932.28932.2893

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 90.164 S1 S2 F9 90.164
S1 S2 F10 90.164 S1 S2 F11 90.164
S1 S2 F12 180.000 S2 S1 F3 90.164
S2 S1 F4 90.164 S2 S1 F5 90.164
S2 S1 F6 90.164 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.672
F3 S1 F6 90.000 F3 S1 F7 89.836
F4 S1 F5 90.000 F4 S1 F6 179.672
F4 S1 F7 89.836 F5 S1 F6 90.000
F5 S1 F7 89.836 F6 S1 F7 89.836
F8 S2 F9 90.000 F8 S2 F10 179.672
F8 S2 F11 90.000 F8 S2 F12 89.836
F9 S2 F10 90.000 F9 S2 F11 179.672
F9 S2 F12 89.836 F10 S2 F11 90.000
F10 S2 F12 89.836 F11 S2 F12 89.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability