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All results from a given calculation for SeF (Selenium monofluoride)

using model chemistry: B2PLYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at B2PLYP/6-311G**
 hartrees
Energy at 0K-2500.833626
Energy at 298.15K-2500.831840
HF Energy-2500.731444
Nuclear repulsion energy90.776425
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/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 Σ 657 657 43.20      

Unscaled Zero Point Vibrational Energy (zpe) 328.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 328.3 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/6-311G**
B
0.34515

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.373
F2 0.000 0.000 -1.410

Atom - Atom Distances (Å)
  Se1 F2
Se11.7838
F21.7838

picture of Selenium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.350      
2 F -0.350      


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 1.807 1.807
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.565 0.000 0.000
y 0.000 -24.710 0.000
z 0.000 0.000 -22.918
Traceless
 xyz
x 2.249 0.000 0.000
y 0.000 -2.468 0.000
z 0.000 0.000 0.220
Polar
3z2-r20.439
x2-y23.145
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.114 0.000 0.000
y 0.000 2.252 0.000
z 0.000 0.000 3.552


<r2> (average value of r2) Å2
<r2> 37.049
(<r2>)1/2 6.087