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

using model chemistry: B2PLYP/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-2600.843320
Energy at 298.15K 
HF Energy-2600.600132
Nuclear repulsion energy202.369631
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 B2PLYP/aug-cc-pVTZ
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 699 672 54.22 11.91 0.22 0.36
2 A1 259 249 4.61 1.23 0.70 0.82
3 B2 671 645 100.05 7.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 814.9 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 783.1 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 B2PLYP/aug-cc-pVTZ
ABC
0.48691 0.26238 0.17050

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.401
F2 0.000 1.300 -0.758
F3 0.000 -1.300 -0.758

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.74221.7422
F21.74222.6007
F31.74222.6007

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 96.555
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.033      
2 F -0.516      
3 F -0.516      


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 1.960 1.960
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.996 0.000 0.000
y 0.000 -29.110 0.000
z 0.000 0.000 -27.045
Traceless
 xyz
x -0.918 0.000 0.000
y 0.000 -1.089 0.000
z 0.000 0.000 2.007
Polar
3z2-r24.014
x2-y20.114
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.003 0.000 0.000
y 0.000 4.704 0.000
z 0.000 0.000 4.297


<r2> (average value of r2) Å2
<r2> 63.987
(<r2>)1/2 7.999