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

using model chemistry: QCISD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes OH 1A1G
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-2995.322933
Energy at 298.15K-2995.324888
HF Energy-2994.089733
Nuclear repulsion energy820.717518
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(T)/6-31G*
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 722 693        
2 Eg 702 673        
2 Eg 702 673        
3 T1u 808 775        
3 T1u 808 775        
3 T1u 808 775        
4 T1u 427 410        
4 T1u 427 410        
4 T1u 427 410        
5 T2g 388 372        
5 T2g 388 372        
5 T2g 388 372        
6 T2u 253 243        
6 T2u 253 243        
6 T2u 253 243        

Unscaled Zero Point Vibrational Energy (zpe) 3877.5 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3719.7 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(T)/6-31G*
ABC
0.07628 0.07628 0.07628

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

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 1.705
F3 0.000 1.705 0.000
F4 1.705 0.000 0.000
F5 0.000 -1.705 0.000
F6 -1.705 0.000 0.000
F7 0.000 0.000 -1.705

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5 F6 F7
Se11.70541.70541.70541.70541.70541.7054
F21.70542.41172.41172.41172.41173.4107
F31.70542.41172.41173.41072.41172.4117
F41.70542.41172.41172.41173.41072.4117
F51.70542.41173.41072.41172.41172.4117
F61.70542.41172.41173.41072.41172.4117
F71.70543.41072.41172.41172.41172.4117

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