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

using model chemistry: CCSD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-1791.331706
Energy at 298.15K 
HF Energy-1789.085138
Nuclear repulsion energy1455.522663
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/cc-pVDZ
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 958 907 0.00      
2 A1 707 669 0.00      
3 A1 624 591 0.00      
4 A1 257 243 0.00      
5 B1 112 106 0.00      
6 B2 870 824 621.35      
7 B2 687 651 2.60      
8 B2 552 523 247.64      
9 E1 1001 948 627.54      
9 E1 1001 948 627.54      
10 E1 545 516 27.96      
10 E1 545 516 27.96      
11 E1 404 383 2.68      
11 E1 404 383 2.68      
12 E1 184 174 0.57      
12 E1 184 174 0.57      
13 E2 663 628 0.00      
13 E2 663 628 0.00      
14 E2 478 453 0.00      
14 E2 478 453 0.00      
15 E2 336 319 0.00      
15 E2 336 319 0.00      
16 E3 936 887 0.00      
16 E3 936 887 0.00      
17 E3 556 526 0.00      
17 E3 556 526 0.00      
18 E3 406 385 0.00      
18 E3 406 385 0.00      
19 E3 254 240 0.00      
19 E3 254 240 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8145.7 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 7716.4 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/cc-pVDZ
ABC
0.04248 0.02202 0.02202

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.138
S2 0.000 0.000 -1.138
F3 0.000 1.616 1.144
F4 -1.616 0.000 1.144
F5 0.000 -1.616 1.144
F6 1.616 0.000 1.144
F7 0.000 0.000 2.741
F8 1.143 1.143 -1.144
F9 1.143 -1.143 -1.144
F10 -1.143 -1.143 -1.144
F11 -1.143 1.143 -1.144
F12 0.000 0.000 -2.741

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S12.27691.61591.61591.61591.61591.60242.79642.79642.79642.79643.8793
S22.27692.79642.79642.79642.79643.87931.61591.61591.61591.61591.6024
F31.61592.79642.28533.23182.28532.27202.60053.76143.76142.60054.2073
F41.61592.79642.28532.28533.23182.27203.76143.76142.60052.60054.2073
F51.61592.79643.23182.28532.28532.27203.76142.60052.60053.76144.2073
F61.61592.79642.28533.23182.28532.27202.60052.60053.76143.76144.2073
F71.60243.87932.27202.27202.27202.27204.20734.20734.20734.20735.4817
F82.79641.61592.60053.76143.76142.60054.20732.28533.23182.28532.2720
F92.79641.61593.76143.76142.60052.60054.20732.28532.28533.23182.2720
F102.79641.61593.76142.60052.60053.76144.20733.23182.28532.28532.2720
F112.79641.61592.60052.60053.76143.76144.20732.28533.23182.28532.2720
F123.87931.60244.20734.20734.20734.20735.48172.27202.27202.27202.2720

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 90.188 S1 S2 F9 90.188
S1 S2 F10 90.188 S1 S2 F11 90.188
S1 S2 F12 180.000 S2 S1 F3 90.188
S2 S1 F4 90.188 S2 S1 F5 90.188
S2 S1 F6 90.188 S2 S1 F7 180.000
F3 S1 F4 89.999 F3 S1 F5 179.623
F3 S1 F6 89.999 F3 S1 F7 89.812
F4 S1 F5 89.999 F4 S1 F6 179.623
F4 S1 F7 89.812 F5 S1 F6 89.999
F5 S1 F7 89.812 F6 S1 F7 89.812
F8 S2 F9 89.999 F8 S2 F10 179.623
F8 S2 F11 89.999 F8 S2 F12 89.812
F9 S2 F10 89.999 F9 S2 F11 179.623
F9 S2 F12 89.812 F10 S2 F11 89.999
F10 S2 F12 89.812 F11 S2 F12 89.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability