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All results from a given calculation for SeF6 (Selenium hexafluoride)

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes OH 1A1G
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-2997.642845
Energy at 298.15K-2997.644905
HF Energy-2996.299262
Nuclear repulsion energy814.231501
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(T)/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 A1g 709 694        
2 Eg 681 666        
2 Eg 681 666        
3 T1u 814 797        
3 T1u 814 797        
3 T1u 814 797        
4 T1u 434 425        
4 T1u 434 425        
4 T1u 434 425        
5 T2g 389 381        
5 T2g 389 381        
5 T2g 389 381        
6 T2u 266 260        
6 T2u 266 260        
6 T2u 266 260        

Unscaled Zero Point Vibrational Energy (zpe) 3888.5 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3806.1 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(T)/cc-pVDZ
ABC
0.07509 0.07509 0.07509

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

Point Group is Oh

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.000
F2 0.000 0.000 1.719
F3 0.000 1.719 0.000
F4 1.719 0.000 0.000
F5 0.000 -1.719 0.000
F6 -1.719 0.000 0.000
F7 0.000 0.000 -1.719

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5 F6 F7
Se11.71881.71881.71881.71881.71881.7188
F21.71882.43082.43082.43082.43083.4377
F31.71882.43082.43083.43772.43082.4308
F41.71882.43082.43082.43083.43772.4308
F51.71882.43083.43772.43082.43082.4308
F61.71882.43082.43083.43772.43082.4308
F71.71883.43772.43082.43082.43082.4308

picture of Selenium hexafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Se1 F3 90.000 F2 Se1 F4 90.000
F2 Se1 F5 90.000 F2 Se1 F6 90.000
F2 Se1 F7 180.000 F3 Se1 F4 90.000
F3 Se1 F5 180.000 F3 Se1 F6 90.000
F3 Se1 F7 90.000 F4 Se1 F5 90.000
F4 Se1 F6 180.000 F4 Se1 F7 90.000
F5 Se1 F6 90.000 F5 Se1 F7 90.000
F6 Se1 F7 90.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability