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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-1791.143953
Energy at 298.15K 
HF Energy-1789.056685
Nuclear repulsion energy1469.736228
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 CCSD/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 965 911 0.00      
2 A1 719 679 0.00      
3 A1 625 590 0.00      
4 A1 269 254 0.00      
5 B1 125 118 0.00      
6 B2 872 823 588.73      
7 B2 696 657 2.55      
8 B2 547 516 243.19      
9 E1 1012 956 608.79      
9 E1 1012 956 608.79      
10 E1 544 514 24.17      
10 E1 544 514 24.17      
11 E1 405 382 3.30      
11 E1 405 382 3.30      
12 E1 191 180 0.42      
12 E1 191 180 0.42      
13 E2 668 631 0.00      
13 E2 668 631 0.00      
14 E2 484 457 0.00      
14 E2 484 457 0.00      
15 E2 338 319 0.00      
15 E2 338 319 0.00      
16 E3 942 889 0.00      
16 E3 942 889 0.00      
17 E3 553 522 0.00      
17 E3 553 522 0.00      
18 E3 408 385 0.00      
18 E3 408 385 0.00      
19 E3 257 242 0.00      
19 E3 257 242 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8207.3 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 7750.1 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 CCSD/6-31G*
ABC
0.04319 0.02250 0.02250

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.122
S2 0.000 0.000 -1.122
F3 0.000 1.602 1.130
F4 -1.602 0.000 1.130
F5 0.000 -1.602 1.130
F6 1.602 0.000 1.130
F7 0.000 0.000 2.712
F8 1.133 1.133 -1.130
F9 1.133 -1.133 -1.130
F10 -1.133 -1.133 -1.130
F11 -1.133 1.133 -1.130
F12 0.000 0.000 -2.712

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.24431.60251.60251.60251.60251.58972.76422.76422.76422.76423.8339
S22.24432.76422.76422.76422.76423.83391.60251.60251.60251.60251.5897
F31.60252.76422.26623.20492.26622.25152.57163.72503.72502.57164.1627
F41.60252.76422.26622.26623.20492.25153.72503.72502.57162.57164.1627
F51.60252.76423.20492.26622.26622.25153.72502.57162.57163.72504.1627
F61.60252.76422.26623.20492.26622.25152.57162.57163.72503.72504.1627
F71.58973.83392.25152.25152.25152.25154.16274.16274.16274.16275.4236
F82.76421.60252.57163.72503.72502.57164.16272.26623.20492.26622.2515
F92.76421.60253.72503.72502.57162.57164.16272.26622.26623.20492.2515
F102.76421.60253.72502.57162.57163.72504.16273.20492.26622.26622.2515
F112.76421.60252.57162.57163.72503.72504.16272.26623.20492.26622.2515
F123.83391.58974.16274.16274.16274.16275.42362.25152.25152.25152.2515

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 90.287 S1 S2 F9 90.287
S1 S2 F10 90.287 S1 S2 F11 90.287
S1 S2 F12 180.000 S2 S1 F3 90.287
S2 S1 F4 90.287 S2 S1 F5 90.287
S2 S1 F6 90.287 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.427
F3 S1 F6 89.999 F3 S1 F7 89.713
F4 S1 F5 89.999 F4 S1 F6 179.427
F4 S1 F7 89.713 F5 S1 F6 89.999
F5 S1 F7 89.713 F6 S1 F7 89.713
F8 S2 F9 89.999 F8 S2 F10 179.427
F8 S2 F11 89.999 F8 S2 F12 89.713
F9 S2 F10 89.999 F9 S2 F11 179.427
F9 S2 F12 89.713 F10 S2 F11 89.999
F10 S2 F12 89.713 F11 S2 F12 89.713
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability