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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-1790.600538
Energy at 298.15K 
HF Energy-1789.066797
Nuclear repulsion energy1492.807268
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 CISD/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 1038 961 0.00      
2 A1 770 713 0.00      
3 A1 675 625 0.00      
4 A1 297 275 0.00      
5 B1 133 123 0.00      
6 B2 923 854 657.00      
7 B2 743 688 7.50      
8 B2 582 539 269.18      
9 E1 1075 995 705.52      
9 E1 1075 995 705.52      
10 E1 584 540 29.16      
10 E1 584 540 29.16      
11 E1 435 403 3.99      
11 E1 435 403 3.99      
12 E1 205 190 0.50      
12 E1 205 190 0.50      
13 E2 709 656 0.00      
13 E2 709 656 0.00      
14 E2 518 480 0.00      
14 E2 518 480 0.00      
15 E2 365 338 0.00      
15 E2 365 338 0.00      
16 E3 997 923 0.00      
16 E3 997 923 0.00      
17 E3 595 551 0.00      
17 E3 595 551 0.00      
18 E3 440 407 0.00      
18 E3 440 407 0.00      
19 E3 280 260 0.00      
19 E3 280 260 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8782.1 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 8130.5 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 CISD/6-31G*
ABC
0.04459 0.02320 0.02320

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.103
S2 0.000 0.000 -1.103
F3 0.000 1.577 1.116
F4 -1.577 0.000 1.116
F5 0.000 -1.577 1.116
F6 1.577 0.000 1.116
F7 0.000 0.000 2.669
F8 1.115 1.115 -1.116
F9 1.115 -1.115 -1.116
F10 -1.115 -1.115 -1.116
F11 -1.115 1.115 -1.116
F12 0.000 0.000 -2.669

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.20541.57731.57731.57731.57731.56652.72192.72192.72192.72193.7719
S22.20542.72192.72192.72192.72193.77191.57731.57731.57731.57731.5665
F31.57732.72192.23053.15442.23052.21392.53693.67043.67042.53694.1004
F41.57732.72192.23052.23053.15442.21393.67043.67042.53692.53694.1004
F51.57732.72193.15442.23052.23052.21393.67042.53692.53693.67044.1004
F61.57732.72192.23053.15442.23052.21392.53692.53693.67043.67044.1004
F71.56653.77192.21392.21392.21392.21394.10044.10044.10044.10045.3384
F82.72191.57732.53693.67043.67042.53694.10042.23053.15442.23052.2139
F92.72191.57733.67043.67042.53692.53694.10042.23052.23053.15442.2139
F102.72191.57733.67042.53692.53693.67044.10043.15442.23052.23052.2139
F112.72191.57732.53692.53693.67043.67044.10042.23053.15442.23052.2139
F123.77191.56654.10044.10044.10044.10045.33842.21392.21392.21392.2139

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 90.470 S1 S2 F9 90.470
S1 S2 F10 90.470 S1 S2 F11 90.470
S1 S2 F12 180.000 S2 S1 F3 90.470
S2 S1 F4 90.470 S2 S1 F5 90.470
S2 S1 F6 90.470 S2 S1 F7 180.000
F3 S1 F4 89.996 F3 S1 F5 179.060
F3 S1 F6 89.996 F3 S1 F7 89.530
F4 S1 F5 89.996 F4 S1 F6 179.060
F4 S1 F7 89.530 F5 S1 F6 89.996
F5 S1 F7 89.530 F6 S1 F7 89.530
F8 S2 F9 89.996 F8 S2 F10 179.060
F8 S2 F11 89.996 F8 S2 F12 89.530
F9 S2 F10 89.996 F9 S2 F11 179.060
F9 S2 F12 89.530 F10 S2 F11 89.996
F10 S2 F12 89.530 F11 S2 F12 89.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability