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

using model chemistry: HF/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-2598.820446
Energy at 298.15K 
HF Energy-2598.820446
Nuclear repulsion energy208.625625
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/aug-cc-pVQZ
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 795 722 87.30 9.25 0.32 0.48
2 A1 312 284 7.37 0.62 0.72 0.83
3 B2 760 691 128.42 6.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 933.5 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 848.1 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/aug-cc-pVQZ
ABC
0.50150 0.28507 0.18175

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.395
F2 0.000 1.248 -0.747
F3 0.000 -1.248 -0.747

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.69161.6916
F21.69162.4951
F31.69162.4951

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 95.033
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.224      
2 F -0.612      
3 F -0.612      


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 1.997 1.997
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.690 0.000 0.000
y 0.000 -28.750 0.000
z 0.000 0.000 -27.124
Traceless
 xyz
x -0.753 0.000 0.000
y 0.000 -0.842 0.000
z 0.000 0.000 1.596
Polar
3z2-r23.191
x2-y20.059
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.797 0.000 0.000
y 0.000 4.129 0.000
z 0.000 0.000 3.885


<r2> (average value of r2) Å2
<r2> 60.982
(<r2>)1/2 7.809