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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-1780.953830
Energy at 298.15K 
HF Energy-1779.522108
Nuclear repulsion energy1387.809061
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 937 908 0.00      
2 A1 643 623 0.00      
3 A1 516 500 0.00      
4 A1 172 167 0.00      
5 B1 50 49 0.00      
6 B2 885 858 401.13      
7 B2 631 612 18.02      
8 B2 420 407 431.54      
9 E1 952 923 361.31      
9 E1 952 923 361.31      
10 E1 426 413 39.07      
10 E1 426 413 39.07      
11 E1 287 278 5.40      
11 E1 287 278 5.40      
12 E1 97 94 0.89      
12 E1 97 94 0.89      
13 E2 644 624 0.00      
13 E2 644 624 0.00      
14 E2 362 351 0.00      
14 E2 362 351 0.00      
15 E2 221 215 0.00      
15 E2 221 215 0.00      
16 E3 901 874 0.00      
16 E3 901 874 0.00      
17 E3 422 409 0.00      
17 E3 422 409 0.00      
18 E3 286 278 0.00      
18 E3 286 278 0.00      
19 E3 139 135 0.00      
19 E3 139 135 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6864.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6653.1 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 QCISD/3-21G
ABC
0.03937 0.01967 0.01967

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 1.245
S2 0.000 0.000 -1.245
F3 0.000 1.679 1.223
F4 -1.679 0.000 1.223
F5 0.000 -1.679 1.223
F6 1.679 0.000 1.223
F7 0.000 0.000 2.886
F8 1.187 1.187 -1.223
F9 1.187 -1.187 -1.223
F10 -1.187 -1.187 -1.223
F11 -1.187 1.187 -1.223
F12 0.000 0.000 -2.886

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.48991.67871.67871.67871.67871.64132.98462.98462.98462.98464.1312
S22.48992.98462.98462.98462.98464.13121.67871.67871.67871.67871.6413
F31.67872.98462.37383.35702.37382.36312.76273.94993.94992.76274.4388
F41.67872.98462.37382.37383.35702.36313.94993.94992.76272.76274.4388
F51.67872.98463.35702.37382.37382.36313.94992.76272.76273.94994.4388
F61.67872.98462.37383.35702.37382.36312.76272.76273.94993.94994.4388
F71.64134.13122.36312.36312.36312.36314.43884.43884.43884.43885.7726
F82.98461.67872.76273.94993.94992.76274.43882.37383.35702.37382.3631
F92.98461.67873.94993.94992.76272.76274.43882.37382.37383.35702.3631
F102.98461.67873.94992.76272.76273.94994.43883.35702.37382.37382.3631
F112.98461.67872.76272.76273.94993.94994.43882.37383.35702.37382.3631
F124.13121.64134.43884.43884.43884.43885.77262.36312.36312.36312.3631

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 89.248 S1 S2 F9 89.248
S1 S2 F10 89.248 S1 S2 F11 89.248
S1 S2 F12 180.000 S2 S1 F3 89.248
S2 S1 F4 89.248 S2 S1 F5 89.248
S2 S1 F6 89.248 S2 S1 F7 180.000
F3 S1 F4 89.990 F3 S1 F5 178.496
F3 S1 F6 89.990 F3 S1 F7 90.752
F4 S1 F5 89.990 F4 S1 F6 178.496
F4 S1 F7 90.752 F5 S1 F6 89.990
F5 S1 F7 90.752 F6 S1 F7 90.752
F8 S2 F9 89.990 F8 S2 F10 178.496
F8 S2 F11 89.990 F8 S2 F12 90.752
F9 S2 F10 89.990 F9 S2 F11 178.496
F9 S2 F12 90.752 F10 S2 F11 89.990
F10 S2 F12 90.752 F11 S2 F12 90.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability