return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-1783.734344
Energy at 298.15K 
HF Energy-1783.233509
Nuclear repulsion energy1378.502403
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/3-21G
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 480 457 0.00      
2 A1 164 157 0.00      
3 B1 38 36 0.00      
4 B2 401 382 328.86      
5 E1 902 859 353.03      
6 E1 902 859 353.03      
7 E2 901 857 0.00      
8 E2 853 812 370.44      
9 E2 611 582 0.00      
9 E2 611 582 0.00      
10 E2 609 580 0.00      
10 E2 596 567 30.51      
11 E2 398 378 26.98      
11 E2 398 378 26.98      
12 E2 393 375 0.00      
12 E2 393 375 0.00      
13 E2 335 319 0.00      
13 E2 335 319 0.00      
14 E2 264 251 0.00      
14 E2 264 251 0.00      
15 E2 263 251 4.21      
15 E2 263 251 4.21      
16 E2 203 193 0.00      
16 E2 203 193 0.00      
17 E2 123 117 0.00      
17 E2 123 117 0.00      
18 E2 89 84 0.74      
18 E2 89 84 0.74      
19 E3 849 808 0.00      
19 E3 849 808 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6449.9 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 6140.3 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 B2PLYP=FULL/3-21G
ABC
0.03871 0.01946 0.01946

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.252
S2 0.000 0.000 -1.252
F3 0.000 1.693 1.226
F4 -1.693 0.000 1.226
F5 0.000 -1.693 1.226
F6 1.693 0.000 1.226
F7 0.000 0.000 2.901
F8 1.197 1.197 -1.226
F9 1.197 -1.197 -1.226
F10 -1.197 -1.197 -1.226
F11 -1.197 1.197 -1.226
F12 0.000 0.000 -2.901

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.50491.69291.69291.69291.69291.64893.00123.00123.00123.00124.1537
S22.50493.00123.00123.00123.00124.15371.69291.69291.69291.69291.6489
F31.69293.00122.39383.38542.39382.38162.77303.97413.97412.77304.4608
F41.69293.00122.39382.39383.38542.38163.97413.97412.77302.77304.4608
F51.69293.00123.38542.39382.39382.38163.97412.77302.77303.97414.4608
F61.69293.00122.39383.38542.39382.38162.77302.77303.97413.97414.4608
F71.64894.15372.38162.38162.38162.38164.46084.46084.46084.46085.8026
F83.00121.69292.77303.97413.97412.77304.46082.39383.38542.39382.3816
F93.00121.69293.97413.97412.77302.77304.46082.39382.39383.38542.3816
F103.00121.69293.97412.77302.77303.97414.46083.38542.39382.39382.3816
F113.00121.69292.77302.77303.97413.97414.46082.39383.38542.39382.3816
F124.15371.64894.46084.46084.46084.46085.80262.38162.38162.38162.3816

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 89.102 S1 S2 F9 89.102
S1 S2 F10 89.102 S1 S2 F11 89.102
S1 S2 F12 180.000 S2 S1 F3 89.102
S2 S1 F4 89.102 S2 S1 F5 89.102
S2 S1 F6 89.102 S2 S1 F7 180.000
F3 S1 F4 89.986 F3 S1 F5 178.203
F3 S1 F6 89.986 F3 S1 F7 90.898
F4 S1 F5 89.986 F4 S1 F6 178.203
F4 S1 F7 90.898 F5 S1 F6 89.986
F5 S1 F7 90.898 F6 S1 F7 90.898
F8 S2 F9 89.986 F8 S2 F10 178.203
F8 S2 F11 89.986 F8 S2 F12 90.898
F9 S2 F10 89.986 F9 S2 F11 178.203
F9 S2 F12 90.898 F10 S2 F11 89.986
F10 S2 F12 90.898 F11 S2 F12 90.898
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability