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

using model chemistry: MP3=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at MP3=FULL/6-311G**
 hartrees
Energy at 0K-1792.099413
Energy at 298.15K 
HF Energy-1789.307231
Nuclear repulsion energy1471.712679
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 MP3=FULL/6-311G**
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 935 935 0.00      
2 A1 687 687 0.00      
3 A1 634 634 0.00      
4 A1 250 250 0.00      
5 B1 112 112 0.00      
6 B2 836 836 669.59      
7 B2 675 675 19.20      
8 B2 548 548 274.12      
9 E1 956 956 686.90      
9 E1 956 956 686.90      
10 E1 564 564 29.42      
10 E1 564 564 29.42      
11 E1 414 414 3.20      
11 E1 414 414 3.20      
12 E1 183 183 0.53      
12 E1 183 183 0.53      
13 E2 630 630 0.00      
13 E2 630 630 0.00      
14 E2 498 498 0.00      
14 E2 498 498 0.00      
15 E2 340 340 0.00      
15 E2 340 340 0.00      
16 E3 880 880 0.00      
16 E3 880 880 0.00      
17 E3 574 574 0.00      
17 E3 574 574 0.00      
18 E3 419 419 0.00      
18 E3 419 419 0.00      
19 E3 254 254 0.00      
19 E3 254 254 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8049.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8049.0 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 MP3=FULL/6-311G**
ABC
0.04394 0.02228 0.02228

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.146
S2 0.000 0.000 -1.146
F3 0.000 1.589 1.147
F4 -1.589 0.000 1.147
F5 0.000 -1.589 1.147
F6 1.589 0.000 1.147
F7 0.000 0.000 2.719
F8 1.123 1.123 -1.147
F9 1.123 -1.123 -1.147
F10 -1.123 -1.123 -1.147
F11 -1.123 1.123 -1.147
F12 0.000 0.000 -2.719

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.29171.58881.58881.58881.58881.57272.78972.78972.78972.78973.8644
S22.29172.78972.78972.78972.78973.86441.58881.58881.58881.58881.5727
F31.58882.78972.24693.17762.24692.23452.59683.72603.72602.59684.1795
F41.58882.78972.24692.24693.17762.23453.72603.72602.59682.59684.1795
F51.58882.78973.17762.24692.24692.23453.72602.59682.59683.72604.1795
F61.58882.78972.24693.17762.24692.23452.59682.59683.72603.72604.1795
F71.57273.86442.23452.23452.23452.23454.17954.17954.17954.17955.4370
F82.78971.58882.59683.72603.72602.59684.17952.24693.17762.24692.2345
F92.78971.58883.72603.72602.59682.59684.17952.24692.24693.17762.2345
F102.78971.58883.72602.59682.59683.72604.17953.17762.24692.24692.2345
F112.78971.58882.59682.59683.72603.72604.17952.24693.17762.24692.2345
F123.86441.57274.17954.17954.17954.17955.43702.23452.23452.23452.2345

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 90.050 S1 S2 F9 90.050
S1 S2 F10 90.050 S1 S2 F11 90.050
S1 S2 F12 180.000 S2 S1 F3 90.050
S2 S1 F4 90.050 S2 S1 F5 90.050
S2 S1 F6 90.050 S2 S1 F7 180.000
F3 S1 F4 90.000 F3 S1 F5 179.900
F3 S1 F6 90.000 F3 S1 F7 89.950
F4 S1 F5 90.000 F4 S1 F6 179.900
F4 S1 F7 89.950 F5 S1 F6 90.000
F5 S1 F7 89.950 F6 S1 F7 89.950
F8 S2 F9 90.000 F8 S2 F10 179.900
F8 S2 F11 90.000 F8 S2 F12 89.950
F9 S2 F10 90.000 F9 S2 F11 179.900
F9 S2 F12 89.950 F10 S2 F11 90.000
F10 S2 F12 89.950 F11 S2 F12 89.950
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability