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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-1781.368450
Energy at 298.15K 
HF Energy-1780.204809
Nuclear repulsion energy1509.220080
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 CID/3-21G*
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 1112 1035 0.00      
2 A1 818 761 0.00      
3 A1 703 655 0.00      
4 A1 321 299 0.00      
5 B1 133 124 0.00      
6 B2 1000 931 634.76      
7 B2 794 739 4.62      
8 B2 617 574 314.94      
9 E1 1148 1068 665.46      
9 E1 1148 1068 665.46      
10 E1 600 559 50.44      
10 E1 600 559 50.44      
11 E1 451 420 8.73      
11 E1 451 420 8.73      
12 E1 211 197 1.24      
12 E1 211 197 1.24      
13 E2 762 709 0.00      
13 E2 762 709 0.00      
14 E2 530 493 0.00      
14 E2 530 493 0.00      
15 E2 378 352 0.00      
15 E2 378 352 0.00      
16 E3 1073 999 0.00      
16 E3 1073 999 0.00      
17 E3 605 563 0.00      
17 E3 605 563 0.00      
18 E3 450 419 0.00      
18 E3 450 419 0.00      
19 E3 289 269 0.00      
19 E3 289 269 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9247.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8604.5 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 CID/3-21G*
ABC
0.04491 0.02401 0.02401

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.070
S2 0.000 0.000 -1.070
F3 0.000 1.572 1.081
F4 -1.572 0.000 1.081
F5 0.000 -1.572 1.081
F6 1.572 0.000 1.081
F7 0.000 0.000 2.633
F8 1.111 1.111 -1.081
F9 1.111 -1.111 -1.081
F10 -1.111 -1.111 -1.081
F11 -1.111 1.111 -1.081
F12 0.000 0.000 -2.633

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.13991.57161.57161.57161.57161.56312.66422.66422.66422.66423.7030
S22.13992.66422.66422.66422.66423.70301.57161.57161.57161.57161.5631
F31.57162.66422.22253.14302.22252.20842.47483.62083.62082.47484.0332
F41.57162.66422.22252.22253.14302.20843.62083.62082.47482.47484.0332
F51.57162.66423.14302.22252.22252.20843.62082.47482.47483.62084.0332
F61.57162.66422.22253.14302.22252.20842.47482.47483.62083.62084.0332
F71.56313.70302.20842.20842.20842.20844.03324.03324.03324.03325.2660
F82.66421.57162.47483.62083.62082.47484.03322.22253.14302.22252.2084
F92.66421.57163.62083.62082.47482.47484.03322.22252.22253.14302.2084
F102.66421.57163.62082.47482.47483.62084.03323.14302.22252.22252.2084
F112.66421.57162.47482.47483.62083.62084.03322.22253.14302.22252.2084
F123.70301.56314.03324.03324.03324.03325.26602.20842.20842.20842.2084

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 90.419 S1 S2 F9 90.419
S1 S2 F10 90.419 S1 S2 F11 90.419
S1 S2 F12 180.000 S2 S1 F3 90.419
S2 S1 F4 90.419 S2 S1 F5 90.419
S2 S1 F6 90.419 S2 S1 F7 180.000
F3 S1 F4 89.997 F3 S1 F5 179.162
F3 S1 F6 89.997 F3 S1 F7 89.581
F4 S1 F5 89.997 F4 S1 F6 179.162
F4 S1 F7 89.581 F5 S1 F6 89.997
F5 S1 F7 89.581 F6 S1 F7 89.581
F8 S2 F9 89.997 F8 S2 F10 179.162
F8 S2 F11 89.997 F8 S2 F12 89.581
F9 S2 F10 89.997 F9 S2 F11 179.162
F9 S2 F12 89.581 F10 S2 F11 89.997
F10 S2 F12 89.581 F11 S2 F12 89.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability