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

using model chemistry: HF/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/cc-pVTZ
 hartrees
Energy at 0K-2598.793440
Energy at 298.15K 
HF Energy-2598.793440
Nuclear repulsion energy208.147392
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/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 793 722 82.58 8.93 0.18 0.31
2 A1 308 280 7.97 0.89 0.69 0.81
3 B2 761 693 125.39 6.37 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 931.0 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 847.3 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/cc-pVTZ
ABC
0.50210 0.28259 0.18082

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.395
F2 0.000 1.253 -0.747
F3 0.000 -1.253 -0.747

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.69521.6952
F21.69522.5060
F31.69522.5060

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 95.316
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.737      
2 F -0.369      
3 F -0.369      


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 2.152 2.152
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.529 0.000 0.000
y 0.000 -28.682 0.000
z 0.000 0.000 -26.811
Traceless
 xyz
x -0.783 0.000 0.000
y 0.000 -1.012 0.000
z 0.000 0.000 1.795
Polar
3z2-r23.590
x2-y20.153
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.679 0.000 0.000
y 0.000 3.572 0.000
z 0.000 0.000 3.238


<r2> (average value of r2) Å2
<r2> 61.096
(<r2>)1/2 7.816