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All results from a given calculation for SeF4 (Selenium tetrafluoride)

using model chemistry: CCSD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-311G**
 hartrees
Energy at 0K-2798.520472
Energy at 298.15K 
HF Energy-2797.541927
Nuclear repulsion energy468.384020
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 715 715 51.90      
2 A1 574 574 0.69      
3 A1 364 364 36.47      
4 A1 169 169 1.09      
5 A2 357 357 0.00      
6 B1 705 705 87.51      
7 B1 243 243 15.86      
8 B2 648 648 319.83      
9 B2 396 396 16.28      

Unscaled Zero Point Vibrational Energy (zpe) 2085.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2085.7 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 CCSD/6-311G**
ABC
0.17159 0.10991 0.08991

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.328
F2 0.000 1.787 0.152
F3 0.000 -1.787 0.152
F4 1.320 0.000 -0.772
F5 -1.320 0.000 -0.772

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.79551.79551.71791.7179
F21.79553.57382.40582.4058
F31.79553.57382.40582.4058
F41.71792.40582.40582.6395
F51.71792.40582.40582.6395

picture of Selenium tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Se1 F3 168.742 F2 Se1 F4 86.400
F2 Se1 F5 86.400 F3 Se1 F4 86.400
F3 Se1 F5 86.400 F4 Se1 F5 100.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability