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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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/STO-3G
 hartrees
Energy at 0K-1769.385734
Energy at 298.15K 
HF Energy-1769.237534
Nuclear repulsion energy1321.886321
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/STO-3G
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 841 841 0.00      
2 A1 440 440 0.00      
3 A1 130 130 0.00      
4 B1 13i 13i 0.00      
5 B2 768 768 276.35      
6 B2 373 373 190.98      
7 E1 898 898 220.98      
8 E1 898 898 220.98      
9 E1 363 363 17.27      
9 E1 363 363 17.27      
10 E1 238 238 1.62      
10 E1 238 238 1.62      
11 E1 62 62 0.62      
11 E1 62 62 0.62      
12 E2 590 590 0.00      
12 E2 590 590 0.73      
13 E2 582 582 0.00      
13 E2 582 582 0.00      
14 E2 303 303 0.00      
14 E2 303 303 0.00      
15 E2 200 200 0.00      
15 E2 200 200 0.00      
16 E3 889 889 0.00      
16 E3 889 889 0.00      
17 E3 365 365 0.00      
17 E3 365 365 0.00      
18 E3 249 249 0.00      
18 E3 249 249 0.00      
19 E3 123 123 0.00      
19 E3 123 123 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6132.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6132.0 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/STO-3G
ABC
0.03644 0.01746 0.01746

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.293
S2 0.000 0.000 -1.293
F3 0.000 1.745 1.357
F4 -1.745 0.000 1.357
F5 0.000 -1.745 1.357
F6 1.745 0.000 1.357
F7 0.000 0.000 3.024
F8 1.234 1.234 -1.357
F9 1.234 -1.234 -1.357
F10 -1.234 -1.234 -1.357
F11 -1.234 1.234 -1.357
F12 0.000 0.000 -3.024

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.58571.74581.74581.74581.74581.73083.17253.17253.17253.17254.3165
S22.58573.17253.17253.17253.17254.31651.74581.74581.74581.74581.7308
F31.74583.17252.46733.48932.46732.41283.02464.21394.21393.02464.7152
F41.74583.17252.46732.46733.48932.41284.21394.21393.02463.02464.7152
F51.74583.17253.48932.46732.46732.41284.21393.02463.02464.21394.7152
F61.74583.17252.46733.48932.46732.41283.02463.02464.21394.21394.7152
F71.73084.31652.41282.41282.41282.41284.71524.71524.71524.71526.0472
F83.17251.74583.02464.21394.21393.02464.71522.46733.48932.46732.4128
F93.17251.74584.21394.21393.02463.02464.71522.46732.46733.48932.4128
F103.17251.74584.21393.02463.02464.21394.71523.48932.46732.46732.4128
F113.17251.74583.02463.02464.21394.21394.71522.46733.48932.46732.4128
F124.31651.73084.71524.71524.71524.71526.04722.41282.41282.41282.4128

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 92.103 S1 S2 F9 92.103
S1 S2 F10 92.103 S1 S2 F11 92.103
S1 S2 F12 180.000 S2 S1 F3 92.103
S2 S1 F4 92.103 S2 S1 F5 92.103
S2 S1 F6 92.103 S2 S1 F7 180.000
F3 S1 F4 89.923 F3 S1 F5 175.793
F3 S1 F6 89.923 F3 S1 F7 87.897
F4 S1 F5 89.923 F4 S1 F6 175.793
F4 S1 F7 87.897 F5 S1 F6 89.923
F5 S1 F7 87.897 F6 S1 F7 87.897
F8 S2 F9 89.923 F8 S2 F10 175.793
F8 S2 F11 89.923 F8 S2 F12 87.897
F9 S2 F10 89.923 F9 S2 F11 175.793
F9 S2 F12 87.897 F10 S2 F11 89.923
F10 S2 F12 87.897 F11 S2 F12 87.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability