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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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/6-311G**
 hartrees
Energy at 0K-1793.993997
Energy at 298.15K 
HF Energy-1793.081737
Nuclear repulsion energy1449.801838
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/6-311G**
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 876 876 0.00      
2 A1 634 634 0.00      
3 A1 593 593 0.00      
4 A1 227 227 0.00      
5 B1 100 100 0.00      
6 B2 785 785 648.23      
7 B2 625 625 11.92      
8 B2 507 507 274.50      
9 E1 888 888 651.56      
9 E1 888 888 651.56      
10 E1 383 383 2.35      
10 E1 383 383 2.35      
11 E1 168 168 0.42      
11 E1 168 168 0.42      
12 E2 588 588 0.00      
12 E2 588 588 0.00      
13 E2 534 534 0.00      
13 E2 534 534 0.00      
14 E2 526 526 20.37      
14 E2 526 526 20.37      
15 E2 463 463 0.00      
15 E2 463 463 0.00      
16 E2 312 312 0.00      
16 E2 312 312 0.00      
17 E3 812 812 0.00      
17 E3 812 812 0.00      
18 E3 389 389 0.00      
18 E3 389 389 0.00      
19 E3 232 232 0.00      
19 E3 232 232 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7467.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7467.2 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/6-311G**
ABC
0.04263 0.02162 0.02162

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.167
S2 0.000 0.000 -1.167
F3 0.000 1.613 1.165
F4 -1.613 0.000 1.165
F5 0.000 -1.613 1.165
F6 1.613 0.000 1.165
F7 0.000 0.000 2.757
F8 1.141 1.141 -1.165
F9 1.141 -1.141 -1.165
F10 -1.141 -1.141 -1.165
F11 -1.141 1.141 -1.165
F12 0.000 0.000 -2.757

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.33311.61301.61301.61301.61301.59062.83502.83502.83502.83503.9237
S22.33312.83502.83502.83502.83503.92371.61301.61301.61301.61301.5906
F31.61302.83502.28113.22602.28112.26652.63663.78293.78292.63664.2407
F41.61302.83502.28112.28113.22602.26653.78293.78292.63662.63664.2407
F51.61302.83503.22602.28112.28112.26653.78292.63662.63663.78294.2407
F61.61302.83502.28113.22602.28112.26652.63662.63663.78293.78294.2407
F71.59063.92372.26652.26652.26652.26654.24074.24074.24074.24075.5142
F82.83501.61302.63663.78293.78292.63664.24072.28113.22602.28112.2665
F92.83501.61303.78293.78292.63662.63664.24072.28112.28113.22602.2665
F102.83501.61303.78292.63662.63663.78294.24073.22602.28112.28112.2665
F112.83501.61302.63662.63663.78293.78294.24072.28113.22602.28112.2665
F123.92371.59064.24074.24074.24074.24075.51422.26652.26652.26652.2665

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 89.940 S1 S2 F9 89.940
S1 S2 F10 89.940 S1 S2 F11 89.940
S1 S2 F12 180.000 S2 S1 F3 89.940
S2 S1 F4 89.940 S2 S1 F5 89.940
S2 S1 F6 89.940 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.880
F3 S1 F6 90.000 F3 S1 F7 90.060
F4 S1 F5 90.000 F4 S1 F6 179.880
F4 S1 F7 90.060 F5 S1 F6 90.000
F5 S1 F7 90.060 F6 S1 F7 90.060
F8 S2 F9 90.000 F8 S2 F10 179.880
F8 S2 F11 90.000 F8 S2 F12 90.060
F9 S2 F10 90.000 F9 S2 F11 179.880
F9 S2 F12 90.060 F10 S2 F11 90.000
F10 S2 F12 90.060 F11 S2 F12 90.060
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability