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

using model chemistry: CCSD(T)/6-31G(2df,p)

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)/6-31G(2df,p)
 hartrees
Energy at 0K-2597.220678
Energy at 298.15K 
HF Energy-2596.587168
Nuclear repulsion energy205.140963
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)/6-31G(2df,p)
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 749 749        
2 A1 280 280        
3 B2 727 727        

Unscaled Zero Point Vibrational Energy (zpe) 877.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 877.5 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)/6-31G(2df,p)
ABC
0.49624 0.27115 0.17534

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.398
F2 0.000 1.279 -0.751
F3 0.000 -1.279 -0.751

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.71911.7191
F21.71912.5583
F31.71912.5583

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 96.159
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability