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

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-1781.688196
Energy at 298.15K 
HF Energy-1780.197037
Nuclear repulsion energy1491.550836
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/3-21G*
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 1040 1000 0.00      
2 A1 763 733 0.00      
3 A1 658 632 0.00      
4 A1 297 285 0.00      
5 B1 123 118 0.00      
6 B2 946 909 573.09      
7 B2 744 715 1.60      
8 B2 583 561 279.32      
9 E1 1084 1042 571.51      
9 E1 1084 1042 571.51      
10 E1 566 544 41.85      
10 E1 566 544 41.85      
11 E1 424 407 7.77      
11 E1 424 407 7.77      
12 E1 199 191 1.08      
12 E1 199 191 1.08      
13 E2 719 691 0.00      
13 E2 719 691 0.00      
14 E2 499 480 0.00      
14 E2 499 480 0.00      
15 E2 355 341 0.00      
15 E2 355 341 0.00      
16 E3 1014 974 0.00      
16 E3 1014 974 0.00      
17 E3 569 547 0.00      
17 E3 569 547 0.00      
18 E3 422 406 0.00      
18 E3 422 406 0.00      
19 E3 268 258 0.00      
19 E3 268 258 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8694.0 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 8355.8 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/3-21G*
ABC
0.04382 0.02348 0.02348

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

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.082
S2 0.000 0.000 -1.082
F3 0.000 1.591 1.092
F4 -1.591 0.000 1.092
F5 0.000 -1.591 1.092
F6 1.591 0.000 1.092
F7 0.000 0.000 2.664
F8 1.125 1.125 -1.092
F9 1.125 -1.125 -1.092
F10 -1.125 -1.125 -1.092
F11 -1.125 1.125 -1.092
F12 0.000 0.000 -2.664

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.16471.59111.59111.59111.59111.58132.69422.69422.69422.69423.7460
S22.16472.69422.69422.69422.69423.74601.59111.59111.59111.59111.5813
F31.59112.69422.25013.18212.25012.23642.50053.66233.66232.50054.0787
F41.59112.69422.25012.25013.18212.23643.66233.66232.50052.50054.0787
F51.59112.69423.18212.25012.25012.23643.66232.50052.50053.66234.0787
F61.59112.69422.25013.18212.25012.23642.50052.50053.66233.66234.0787
F71.58133.74602.23642.23642.23642.23644.07874.07874.07874.07875.3274
F82.69421.59112.50053.66233.66232.50054.07872.25013.18212.25012.2364
F92.69421.59113.66233.66232.50052.50054.07872.25012.25013.18212.2364
F102.69421.59113.66232.50052.50053.66234.07873.18212.25012.25012.2364
F112.69421.59112.50052.50053.66233.66234.07872.25013.18212.25012.2364
F123.74601.58134.07874.07874.07874.07875.32742.23642.23642.23642.2364

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 90.346 S1 S2 F9 90.346
S1 S2 F10 90.346 S1 S2 F11 90.346
S1 S2 F12 180.000 S2 S1 F3 90.346
S2 S1 F4 90.346 S2 S1 F5 90.346
S2 S1 F6 90.346 S2 S1 F7 180.000
F3 S1 F4 89.998 F3 S1 F5 179.307
F3 S1 F6 89.998 F3 S1 F7 89.654
F4 S1 F5 89.998 F4 S1 F6 179.307
F4 S1 F7 89.654 F5 S1 F6 89.998
F5 S1 F7 89.654 F6 S1 F7 89.654
F8 S2 F9 89.998 F8 S2 F10 179.307
F8 S2 F11 89.998 F8 S2 F12 89.654
F9 S2 F10 89.998 F9 S2 F11 179.307
F9 S2 F12 89.654 F10 S2 F11 89.998
F10 S2 F12 89.654 F11 S2 F12 89.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability