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

using model chemistry: HF/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/daug-cc-pVTZ
 hartrees
Energy at 0K-2598.801273
Energy at 298.15K 
HF Energy-2598.801273
Nuclear repulsion energy208.220948
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 HF/daug-cc-pVTZ
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 792 716 86.88 9.42 0.32 0.48
2 A1 309 280 7.34 0.63 0.72 0.83
3 B2 758 685 127.93 6.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 929.5 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 840.8 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 HF/daug-cc-pVTZ
ABC
0.49868 0.28432 0.18108

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.397
F2 0.000 1.249 -0.749
F3 0.000 -1.249 -0.749

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.69501.6950
F21.69502.4983
F31.69502.4983

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 94.946
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.637      
2 F -0.819      
3 F -0.819      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.019 2.019
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.714 0.000 0.000
y 0.000 -28.799 0.000
z 0.000 0.000 -27.150
Traceless
 xyz
x -0.740 0.000 0.000
y 0.000 -0.866 0.000
z 0.000 0.000 1.606
Polar
3z2-r23.213
x2-y20.084
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.803 0.000 0.000
y 0.000 4.150 0.000
z 0.000 0.000 3.908


<r2> (average value of r2) Å2
<r2> 61.163
(<r2>)1/2 7.821