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

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-1791.711790
Energy at 298.15K 
HF Energy-1789.303837
Nuclear repulsion energy1466.085671
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 QCISD/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 918 876 0.00      
2 A1 674 643 0.00      
3 A1 622 593 0.00      
4 A1 247 236 0.00      
5 B1 111 106 0.00      
6 B2 820 783 656.97      
7 B2 661 631 17.95      
8 B2 536 511 271.28      
9 E1 940 896 667.24      
9 E1 940 896 667.24      
10 E1 554 528 27.81      
10 E1 554 528 27.81      
11 E1 406 388 3.09      
11 E1 406 388 3.09      
12 E1 180 172 0.49      
12 E1 180 172 0.49      
13 E2 618 589 0.00      
13 E2 618 589 0.00      
14 E2 489 467 0.00      
14 E2 489 467 0.00      
15 E2 333 318 0.00      
15 E2 333 318 0.00      
16 E3 864 825 0.00      
16 E3 864 825 0.00      
17 E3 563 537 0.00      
17 E3 563 537 0.00      
18 E3 412 393 0.00      
18 E3 412 393 0.00      
19 E3 250 238 0.00      
19 E3 250 238 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7904.1 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 7541.3 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 QCISD/6-311G**
ABC
0.04356 0.02213 0.02213

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.149
S2 0.000 0.000 -1.149
F3 0.000 1.596 1.150
F4 -1.596 0.000 1.150
F5 0.000 -1.596 1.150
F6 1.596 0.000 1.150
F7 0.000 0.000 2.728
F8 1.128 1.128 -1.150
F9 1.128 -1.128 -1.150
F10 -1.128 -1.128 -1.150
F11 -1.128 1.128 -1.150
F12 0.000 0.000 -2.728

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.29781.59561.59561.59561.59561.57942.79872.79872.79872.79873.8772
S22.29782.79872.79872.79872.79873.87721.59561.59561.59561.59561.5794
F31.59562.79872.25653.19122.25652.24412.60473.73973.73972.60474.1940
F41.59562.79872.25652.25653.19122.24413.73973.73972.60472.60474.1940
F51.59562.79873.19122.25652.25652.24413.73972.60472.60473.73974.1940
F61.59562.79872.25653.19122.25652.24412.60472.60473.73973.73974.1940
F71.57943.87722.24412.24412.24412.24414.19404.19404.19404.19405.4566
F82.79871.59562.60473.73973.73972.60474.19402.25653.19122.25652.2441
F92.79871.59563.73973.73972.60472.60474.19402.25652.25653.19122.2441
F102.79871.59563.73972.60472.60473.73974.19403.19122.25652.25652.2441
F112.79871.59562.60472.60473.73973.73974.19402.25653.19122.25652.2441
F123.87721.57944.19404.19404.19404.19405.45662.24412.24412.24412.2441

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 90.051 S1 S2 F9 90.051
S1 S2 F10 90.051 S1 S2 F11 90.051
S1 S2 F12 180.000 S2 S1 F3 90.051
S2 S1 F4 90.051 S2 S1 F5 90.051
S2 S1 F6 90.051 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.897
F3 S1 F6 90.000 F3 S1 F7 89.949
F4 S1 F5 90.000 F4 S1 F6 179.897
F4 S1 F7 89.949 F5 S1 F6 90.000
F5 S1 F7 89.949 F6 S1 F7 89.949
F8 S2 F9 90.000 F8 S2 F10 179.897
F8 S2 F11 90.000 F8 S2 F12 89.949
F9 S2 F10 90.000 F9 S2 F11 179.897
F9 S2 F12 89.949 F10 S2 F11 90.000
F10 S2 F12 89.949 F11 S2 F12 89.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability