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

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 C2V 1A1
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-2798.413316
Energy at 298.15K 
HF Energy-2797.471330
Nuclear repulsion energy467.247799
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 A1 739 723        
2 A1 606 593        
3 A1 362 355        
4 A1 170 167        
5 A2 355 347        
6 B1 737 722        
7 B1 244 239        
8 B2 691 676        
9 B2 391 383        

Unscaled Zero Point Vibrational Energy (zpe) 2147.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 2102.2 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
0.16948 0.10971 0.08970

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.328
F2 0.000 1.785 0.160
F3 0.000 -1.785 0.160
F4 1.327 0.000 -0.779
F5 -1.327 0.000 -0.779

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.79281.79281.72791.7279
F21.79283.57002.41422.4142
F31.79283.57002.41422.4142
F41.72792.41422.41422.6534
F51.72792.41422.41422.6534

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 169.263 F2 Se1 F4 86.564
F2 Se1 F5 86.564 F3 Se1 F4 86.564
F3 Se1 F5 86.564 F4 Se1 F5 100.316
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability