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

using model chemistry: B2PLYP=FULL/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=FULL/STO-3G
 hartrees
Energy at 0K-1769.385756
Energy at 298.15K 
HF Energy-1769.237559
Nuclear repulsion energy1321.724024
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/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 441 441 0.00      
3 A1 131 131 0.00      
4 B1 9i 9i 0.00      
5 B2 769 769 275.51      
6 B2 374 374 191.43      
7 E1 898 898 220.94      
8 E1 898 898 220.94      
9 E1 238 238 1.67      
9 E1 238 238 1.67      
10 E1 66 66 0.63      
10 E1 66 66 0.63      
11 E2 590 590 0.00      
11 E2 590 590 0.75      
12 E2 582 582 0.00      
12 E2 582 582 0.00      
13 E2 365 365 0.00      
13 E2 365 365 0.00      
14 E2 363 363 17.16      
14 E2 363 363 17.16      
15 E2 303 303 0.00      
15 E2 303 303 0.00      
16 E2 202 202 0.00      
16 E2 202 202 0.00      
17 E3 889 889 0.00      
17 E3 889 889 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) 6140.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6140.8 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/STO-3G
ABC
0.03644 0.01745 0.01745

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/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 1.358
F4 -1.745 0.000 1.358
F5 0.000 -1.745 1.358
F6 1.745 0.000 1.358
F7 0.000 0.000 3.024
F8 1.234 1.234 -1.358
F9 1.234 -1.234 -1.358
F10 -1.234 -1.234 -1.358
F11 -1.234 1.234 -1.358
F12 0.000 0.000 -3.024

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.58661.74581.74581.74581.74581.73053.17393.17393.17393.17394.3171
S22.58663.17393.17393.17393.17394.31711.74581.74581.74581.74581.7305
F31.74583.17392.46723.48922.46722.41213.02664.21534.21533.02664.7164
F41.74583.17392.46722.46723.48922.41214.21534.21533.02663.02664.7164
F51.74583.17393.48922.46722.46722.41214.21533.02663.02664.21534.7164
F61.74583.17392.46723.48922.46722.41213.02663.02664.21534.21534.7164
F71.73054.31712.41212.41212.41212.41214.71644.71644.71644.71646.0477
F83.17391.74583.02664.21534.21533.02664.71642.46723.48922.46722.4121
F93.17391.74584.21534.21533.02663.02664.71642.46722.46723.48922.4121
F103.17391.74584.21533.02663.02664.21534.71643.48922.46722.46722.4121
F113.17391.74583.02663.02664.21534.21534.71642.46723.48922.46722.4121
F124.31711.73054.71644.71644.71644.71646.04772.41212.41212.41212.4121

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 92.127 S1 S2 F9 92.127
S1 S2 F10 92.127 S1 S2 F11 92.127
S1 S2 F12 180.000 S2 S1 F3 92.127
S2 S1 F4 92.127 S2 S1 F5 92.127
S2 S1 F6 92.127 S2 S1 F7 180.000
F3 S1 F4 89.921 F3 S1 F5 175.746
F3 S1 F6 89.921 F3 S1 F7 87.873
F4 S1 F5 89.921 F4 S1 F6 175.746
F4 S1 F7 87.873 F5 S1 F6 89.921
F5 S1 F7 87.873 F6 S1 F7 87.873
F8 S2 F9 89.921 F8 S2 F10 175.746
F8 S2 F11 89.921 F8 S2 F12 87.873
F9 S2 F10 89.921 F9 S2 F11 175.746
F9 S2 F12 87.873 F10 S2 F11 89.921
F10 S2 F12 87.873 F11 S2 F12 87.873
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability