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

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G4
 hartrees
Energy at 0K-2600.647652
Energy at 298.15K-2600.643159
HF Energy-2600.931893
Nuclear repulsion energy202.028514
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 B3LYP/6-31G(2df,p)
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 739 713 43.74 8.49 0.15 0.26
2 A1 276 266 3.78 0.95 0.69 0.82
3 B2 716 691 78.76 5.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 865.7 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 835.4 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 B3LYP/6-31G(2df,p)
ABC
0.50008 0.26688 0.17402

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.396
F2 0.000 1.289 -0.748
F3 0.000 -1.289 -0.748

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.72381.7238
F21.72382.5787
F31.72382.5787

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 97.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.485      
2 F -0.243      
3 F -0.243      


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 1.465 1.465
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 62.409
(<r2>)1/2 7.900