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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-1793.506501
Energy at 298.15K 
HF Energy-1792.800564
Nuclear repulsion energy1461.091475
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 932 932 0.00      
2 A1 689 689 0.00      
3 A1 603 603 0.00      
4 A1 249 249 0.00      
5 B1 112 112 0.00      
6 B2 846 846 580.00      
7 B2 667 667 0.94      
8 B2 527 527 235.73      
9 E2 971 971 588.61      
9 E2 971 971 588.61      
10 E2 900 900 0.00      
10 E2 900 900 0.00      
11 E2 643 643 0.00      
11 E2 643 643 0.00      
12 E2 534 534 0.00      
12 E2 534 534 0.00      
13 E2 527 527 18.73      
13 E2 527 527 18.73      
14 E2 468 468 0.00      
14 E2 467 467 0.00      
15 E2 393 393 0.00      
15 E2 393 393 0.00      
16 E2 388 388 2.65      
16 E2 388 388 2.65      
17 E2 322 322 0.00      
17 E2 321 321 0.00      
18 E2 240 240 0.00      
18 E2 240 240 0.00      
19 E2 179 179 0.40      
19 E2 179 179 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 7874.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7874.6 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
0.04277 0.02220 0.02220

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 1.135
S2 0.000 0.000 -1.135
F3 0.000 1.610 1.139
F4 -1.610 0.000 1.139
F5 0.000 -1.610 1.139
F6 1.610 0.000 1.139
F7 0.000 0.000 2.728
F8 1.139 1.139 -1.139
F9 1.139 -1.139 -1.139
F10 -1.139 -1.139 -1.139
F11 -1.139 1.139 -1.139
F12 0.000 0.000 -2.728

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.26991.61031.61031.61031.61031.59322.78662.78662.78662.78663.8631
S22.26992.78662.78662.78662.78663.86311.61031.61031.61031.61031.5932
F31.61032.78662.27733.22062.27732.26222.59063.74773.74772.59064.1893
F41.61032.78662.27732.27733.22062.26223.74773.74772.59062.59064.1893
F51.61032.78663.22062.27732.27732.26223.74772.59062.59063.74774.1893
F61.61032.78662.27733.22062.27732.26222.59062.59063.74773.74774.1893
F71.59323.86312.26222.26222.26222.26224.18934.18934.18934.18935.4563
F82.78661.61032.59063.74773.74772.59064.18932.27733.22062.27732.2622
F92.78661.61033.74773.74772.59062.59064.18932.27732.27733.22062.2622
F102.78661.61033.74772.59062.59063.74774.18933.22062.27732.27732.2622
F112.78661.61032.59062.59063.74773.74774.18932.27733.22062.27732.2622
F123.86311.59324.18934.18934.18934.18935.45632.26222.26222.26222.2622

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 90.156 S1 S2 F9 90.156
S1 S2 F10 90.156 S1 S2 F11 90.156
S1 S2 F12 180.000 S2 S1 F3 90.156
S2 S1 F4 90.156 S2 S1 F5 90.156
S2 S1 F6 90.156 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.689
F3 S1 F6 90.000 F3 S1 F7 89.844
F4 S1 F5 90.000 F4 S1 F6 179.689
F4 S1 F7 89.844 F5 S1 F6 90.000
F5 S1 F7 89.844 F6 S1 F7 89.844
F8 S2 F9 90.000 F8 S2 F10 179.689
F8 S2 F11 90.000 F8 S2 F12 89.844
F9 S2 F10 90.000 F9 S2 F11 179.689
F9 S2 F12 89.844 F10 S2 F11 90.000
F10 S2 F12 89.844 F11 S2 F12 89.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability