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

using model chemistry: B1B95/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31G
 hartrees
Energy at 0K-2598.994475
Energy at 298.15K 
HF Energy-2598.994475
Nuclear repulsion energy195.863642
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 B1B95/6-31G
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 677 646 21.19 12.21 0.22 0.36
2 A1 224 214 9.11 2.70 0.74 0.85
3 B2 669 638 47.06 8.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 785.1 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 748.8 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 B1B95/6-31G
ABC
0.46451 0.24276 0.15944

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.411
F2 0.000 1.352 -0.776
F3 0.000 -1.352 -0.776

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.79911.7991
F21.79912.7037
F31.79912.7037

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 97.426
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.868      
2 F -0.434      
3 F -0.434      


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 2.743 2.743
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.999 0.000 0.000
y 0.000 -29.886 0.000
z 0.000 0.000 -26.733
Traceless
 xyz
x 0.311 0.000 0.000
y 0.000 -2.520 0.000
z 0.000 0.000 2.209
Polar
3z2-r24.419
x2-y21.887
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.259 0.000 0.000
y 0.000 3.573 0.000
z 0.000 0.000 2.706


<r2> (average value of r2) Å2
<r2> 67.098
(<r2>)1/2 8.191