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

using model chemistry: CCSD(T)/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(T)/6-311G**
 hartrees
Energy at 0K-2798.549948
Energy at 298.15K 
HF Energy-2797.540129
Nuclear repulsion energy465.816587
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)/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 693 668        
2 A1 563 543        
3 A1 352 340        
4 A1 163 157        
5 A2 346 334        
6 B1 685 661        
7 B1 234 225        
8 B2 641 618        
9 B2 384 370        

Unscaled Zero Point Vibrational Energy (zpe) 2030.5 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 1958.8 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)/6-311G**
ABC
0.16937 0.10871 0.08898

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 1.795 0.159
F3 0.000 -1.795 0.159
F4 1.327 0.000 -0.779
F5 -1.327 0.000 -0.779

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.80341.80341.72851.7285
F21.80343.59092.42202.4220
F31.80343.59092.42202.4220
F41.72852.42202.42202.6550
F51.72852.42202.42202.6550

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 169.251 F2 Se1 F4 86.561
F2 Se1 F5 86.561 F3 Se1 F4 86.561
F3 Se1 F5 86.561 F4 Se1 F5 100.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability