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

using model chemistry: wB97X-D/CEP-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 wB97X-D/CEP-31G
 hartrees
Energy at 0K-57.619014
Energy at 298.15K 
HF Energy-57.619014
Nuclear repulsion energy33.588464
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/CEP-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 629 629 26.86 16.63 0.25 0.40
2 A1 216 216 8.45 4.09 0.73 0.84
3 B2 614 614 58.48 12.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 729.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 729.1 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 wB97X-D/CEP-31G
ABC
0.44057 0.23402 0.15284

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.422
F2 0.000 1.377 -0.797
F3 0.000 -1.377 -0.797

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.83891.8389
F21.83892.7538
F31.83892.7538

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 96.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.783      
2 F -0.391      
3 F -0.391      


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 3.246 3.246
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.721 0.000 0.000
y 0.000 -27.338 0.000
z 0.000 0.000 -23.520
Traceless
 xyz
x 0.708 0.000 0.000
y 0.000 -3.218 0.000
z 0.000 0.000 2.510
Polar
3z2-r25.020
x2-y22.617
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.847 0.000 0.000
y 0.000 4.119 0.000
z 0.000 0.000 3.100


<r2> (average value of r2) Å2
<r2> 52.237
(<r2>)1/2 7.228