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

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/6-31G**
 hartrees
Energy at 0K-1793.506512
Energy at 298.15K 
HF Energy-1792.800606
Nuclear repulsion energy1461.050236
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/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 688 688 0.00      
3 A1 604 604 0.00      
4 A1 250 250 0.00      
5 B1 113 113 0.00      
6 B2 846 846 579.66      
7 B2 667 667 0.97      
8 B2 528 528 236.68      
9 E1 970 970 588.76      
9 E1 970 970 588.76      
10 E1 180 180 0.37      
10 E1 180 180 0.37      
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 18.68      
13 E2 527 527 18.68      
14 E2 468 468 0.00      
14 E2 468 468 0.00      
15 E2 393 393 0.00      
15 E2 393 393 0.00      
16 E2 389 389 2.66      
16 E2 389 389 2.66      
17 E2 321 321 0.00      
17 E2 321 321 0.00      
18 E3 900 900 0.00      
18 E3 900 900 0.00      
19 E3 242 242 0.00      
19 E3 242 242 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7880.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7880.0 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=FULLultrafine/6-31G**
ABC
0.04278 0.02219 0.02219

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 1.140
F4 -1.610 0.000 1.140
F5 0.000 -1.610 1.140
F6 1.610 0.000 1.140
F7 0.000 0.000 2.728
F8 1.139 1.139 -1.140
F9 1.139 -1.139 -1.140
F10 -1.139 -1.139 -1.140
F11 -1.139 1.139 -1.140
F12 0.000 0.000 -2.728

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.27041.61011.61011.61011.61011.59322.78712.78712.78712.78713.8636
S22.27042.78712.78712.78712.78713.86361.61011.61011.61011.61011.5932
F31.61012.78712.27713.22032.27712.26192.59133.74803.74802.59134.1899
F41.61012.78712.27712.27713.22032.26193.74803.74802.59132.59134.1899
F51.61012.78713.22032.27712.27712.26193.74802.59132.59133.74804.1899
F61.61012.78712.27713.22032.27712.26192.59132.59133.74803.74804.1899
F71.59323.86362.26192.26192.26192.26194.18994.18994.18994.18995.4569
F82.78711.61012.59133.74803.74802.59134.18992.27713.22032.27712.2619
F92.78711.61013.74803.74802.59132.59134.18992.27712.27713.22032.2619
F102.78711.61013.74802.59132.59133.74804.18993.22032.27712.27712.2619
F112.78711.61012.59132.59133.74803.74804.18992.27713.22032.27712.2619
F123.86361.59324.18994.18994.18994.18995.45692.26192.26192.26192.2619

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 90.162 S1 S2 F9 90.162
S1 S2 F10 90.162 S1 S2 F11 90.162
S1 S2 F12 180.000 S2 S1 F3 90.162
S2 S1 F4 90.162 S2 S1 F5 90.162
S2 S1 F6 90.162 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.677
F3 S1 F6 90.000 F3 S1 F7 89.838
F4 S1 F5 90.000 F4 S1 F6 179.677
F4 S1 F7 89.838 F5 S1 F6 90.000
F5 S1 F7 89.838 F6 S1 F7 89.838
F8 S2 F9 90.000 F8 S2 F10 179.677
F8 S2 F11 90.000 F8 S2 F12 89.838
F9 S2 F10 90.000 F9 S2 F11 179.677
F9 S2 F12 89.838 F10 S2 F11 90.000
F10 S2 F12 89.838 F11 S2 F12 89.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability