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

using model chemistry: wB97X-D/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-2601.206815
Energy at 298.15K 
HF Energy-2601.206815
Nuclear repulsion energy199.562869
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 wB97X-D/6-311G**
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 680 650 44.79 8.80 0.17 0.29
2 A1 249 238 6.64 1.72 0.71 0.83
3 B2 655 627 82.40 6.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 791.7 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 757.2 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 wB97X-D/6-311G**
ABC
0.48536 0.25094 0.16542

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.402
F2 0.000 1.330 -0.759
F3 0.000 -1.330 -0.759

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.76541.7654
F21.76542.6593
F31.76542.6593

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 97.732
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.702      
2 F -0.351      
3 F -0.351      


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 2.414 2.414
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.413 0.000 0.000
y 0.000 -29.059 0.000
z 0.000 0.000 -26.337
Traceless
 xyz
x -0.715 0.000 0.000
y 0.000 -1.684 0.000
z 0.000 0.000 2.399
Polar
3z2-r24.798
x2-y20.646
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.328 0.000 0.000
y 0.000 3.721 0.000
z 0.000 0.000 3.170


<r2> (average value of r2) Å2
<r2> 65.146
(<r2>)1/2 8.071