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

using model chemistry: HSEh1PBE/6-31G**

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 HSEh1PBE/6-31G**
 hartrees
Energy at 0K-2498.719350
Energy at 298.15K-2498.717599
HF Energy-2498.719350
Nuclear repulsion energy92.765087
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 HSEh1PBE/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 739 705 45.52      

Unscaled Zero Point Vibrational Energy (zpe) 369.4 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 352.5 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 HSEh1PBE/6-31G**
B
0.36044

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.365
F2 0.000 0.000 -1.380

Atom - Atom Distances (Å)
  Se1 F2
Se11.7456
F21.7456

picture of Selenium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.336      
2 F -0.336      


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 1.361 1.361
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.229 0.000 0.000
y 0.000 -24.174 0.000
z 0.000 0.000 -22.040
Traceless
 xyz
x 1.877 0.000 0.000
y 0.000 -2.539 0.000
z 0.000 0.000 0.662
Polar
3z2-r21.323
x2-y22.944
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.168 0.000 0.000
y 0.000 2.351 0.000
z 0.000 0.000 3.331


<r2> (average value of r2) Å2
<r2> 35.725
(<r2>)1/2 5.977