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

using model chemistry: B2PLYP/aug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-2600.655752
Energy at 298.15K 
HF Energy-2600.469343
Nuclear repulsion energy199.140362
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-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 692 692 50.69 13.65 0.17 0.29
2 A1 247 247 4.73 1.53 0.70 0.82
3 B2 666 666 98.86 7.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 802.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 802.2 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 B2PLYP/aug-cc-pVDZ
ABC
0.47527 0.25270 0.16498

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.406
F2 0.000 1.325 -0.767
F3 0.000 -1.325 -0.767

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.77001.7700
F21.77002.6501
F31.77002.6501

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 96.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.995      
2 F -0.497      
3 F -0.497      


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 2.134 2.134
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.185 0.000 0.000
y 0.000 -29.441 0.000
z 0.000 0.000 -27.101
Traceless
 xyz
x -0.914 0.000 0.000
y 0.000 -1.298 0.000
z 0.000 0.000 2.212
Polar
3z2-r24.424
x2-y20.255
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.737 0.000 0.000
y 0.000 4.709 0.000
z 0.000 0.000 4.221


<r2> (average value of r2) Å2
<r2> 65.660
(<r2>)1/2 8.103