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All results from a given calculation for SeF2 (Selenium difluoride)

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-2599.532333
Energy at 298.15K 
HF Energy-2598.762193
Nuclear repulsion energy204.799442
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/Def2TZVPP
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 738 738 58.34      
2 A1 280 280 5.80      
3 B2 711 711 102.04      

Unscaled Zero Point Vibrational Energy (zpe) 864.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 864.2 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/Def2TZVPP
ABC
0.49119 0.27155 0.17487

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.400
F2 0.000 1.278 -0.755
F3 0.000 -1.278 -0.755

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.72231.7223
F21.72232.5564
F31.72232.5564

picture of Selenium difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Se1 F3 95.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability