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

using model chemistry: B97D3/6-31+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 B97D3/6-31+G**
 hartrees
Energy at 0K-2600.169173
Energy at 298.15K 
HF Energy-2600.169173
Nuclear repulsion energy198.921116
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 B97D3/6-31+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 666 655 46.27 12.11 0.22 0.35
2 A1 239 235 4.50 2.01 0.71 0.83
3 B2 638 627 100.42 6.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 772.0 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 758.7 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 B97D3/6-31+G**
ABC
0.48759 0.24753 0.16418

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.401
F2 0.000 1.339 -0.758
F3 0.000 -1.339 -0.758

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.77061.7706
F21.77062.6776
F31.77062.6776

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 98.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.619      
2 F -0.310      
3 F -0.310      


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 2.078 2.078
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.890 0.000 0.000
y 0.000 -29.085 0.000
z 0.000 0.000 -26.620
Traceless
 xyz
x -1.037 0.000 0.000
y 0.000 -1.330 0.000
z 0.000 0.000 2.368
Polar
3z2-r24.735
x2-y20.195
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.363 0.000 0.000
y 0.000 4.396 0.000
z 0.000 0.000 3.749


<r2> (average value of r2) Å2
<r2> 65.675
(<r2>)1/2 8.104