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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-1789.920237
Energy at 298.15K 
HF Energy-1788.333279
Nuclear repulsion energy1310.902720
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 MP2/6-31G
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 773 740 0.00      
2 A1 537 514 0.00      
3 A1 405 388 0.00      
4 A1 126 121 0.00      
5 B1 48 46 0.00      
6 B2 758 725 278.30      
7 B2 545 521 5.49      
8 B2 377 361 163.07      
9 E1 784 750 311.52      
9 E1 784 750 311.52      
10 E1 354 339 19.87      
10 E1 354 339 19.87      
11 E1 239 228 2.71      
11 E1 239 228 2.71      
12 E1 91 87 0.41      
12 E1 91 87 0.41      
13 E2 534 511 0.00      
13 E2 534 511 0.00      
14 E2 309 295 0.00      
14 E2 309 295 0.00      
15 E2 178 170 0.00      
15 E2 178 170 0.00      
16 E3 744 712 0.00      
16 E3 744 712 0.00      
17 E3 353 338 0.00      
17 E3 353 338 0.00      
18 E3 240 229 0.00      
18 E3 240 229 0.00      
19 E3 119 114 0.00      
19 E3 119 114 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5727.9 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 5480.5 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 MP2/6-31G
ABC
0.03537 0.01742 0.01742

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.337
S2 0.000 0.000 -1.337
F3 0.000 1.771 1.309
F4 -1.771 0.000 1.309
F5 0.000 -1.771 1.309
F6 1.771 0.000 1.309
F7 0.000 0.000 3.056
F8 1.252 1.252 -1.309
F9 1.252 -1.252 -1.309
F10 -1.252 -1.252 -1.309
F11 -1.252 1.252 -1.309
F12 0.000 0.000 -3.056

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.67391.77091.77091.77091.77091.71913.18363.18363.18363.18364.3929
S22.67393.18363.18363.18363.18364.39291.77091.77091.77091.77091.7191
F31.77093.18362.50423.54142.50422.48762.94764.19014.19012.94764.7103
F41.77093.18362.50422.50423.54142.48764.19014.19012.94762.94764.7103
F51.77093.18363.54142.50422.50422.48764.19012.94762.94764.19014.7103
F61.77093.18362.50423.54142.50422.48762.94762.94764.19014.19014.7103
F71.71914.39292.48762.48762.48762.48764.71034.71034.71034.71036.1120
F83.18361.77092.94764.19014.19012.94764.71032.50423.54142.50422.4876
F93.18361.77094.19014.19012.94762.94764.71032.50422.50423.54142.4876
F103.18361.77094.19012.94762.94764.19014.71033.54142.50422.50422.4876
F113.18361.77092.94762.94764.19014.19014.71032.50423.54142.50422.4876
F124.39291.71914.71034.71034.71034.71036.11202.48762.48762.48762.4876

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 89.090 S1 S2 F9 89.090
S1 S2 F10 89.090 S1 S2 F11 89.090
S1 S2 F12 180.000 S2 S1 F3 89.090
S2 S1 F4 89.090 S2 S1 F5 89.090
S2 S1 F6 89.090 S2 S1 F7 180.000
F3 S1 F4 89.986 F3 S1 F5 178.180
F3 S1 F6 89.986 F3 S1 F7 90.910
F4 S1 F5 89.986 F4 S1 F6 178.180
F4 S1 F7 90.910 F5 S1 F6 89.986
F5 S1 F7 90.910 F6 S1 F7 90.910
F8 S2 F9 89.986 F8 S2 F10 178.180
F8 S2 F11 89.986 F8 S2 F12 90.910
F9 S2 F10 89.986 F9 S2 F11 178.180
F9 S2 F12 90.910 F10 S2 F11 89.986
F10 S2 F12 90.910 F11 S2 F12 90.910
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability