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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-2596.909800
Energy at 298.15K 
HF Energy-2596.432043
Nuclear repulsion energy201.955257
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 CCD/6-31+G**
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 727 685 59.38      
2 A1 267 252 6.92      
3 B2 703 663 105.24      

Unscaled Zero Point Vibrational Energy (zpe) 848.8 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 799.9 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 CCD/6-31+G**
ABC
0.48111 0.26273 0.16993

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.404
F2 0.000 1.299 -0.763
F3 0.000 -1.299 -0.763

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.74621.7462
F21.74622.5989
F31.74622.5989

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 96.175
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability