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All results from a given calculation for HSe (Selenium monohydride)

using model chemistry: B3LYP/6-31+G**

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 B3LYP/6-31+G**
 hartrees
Energy at 0K-2399.952614
Energy at 298.15K 
HF Energy-2399.952614
Nuclear repulsion energy12.267407
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/6-31+G**
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 2435 2348 21.45 148.50 0.36 0.53

Unscaled Zero Point Vibrational Energy (zpe) 1217.5 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 1173.9 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/6-31+G**
B
7.87407

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.042
H2 0.000 0.000 -1.425

Atom - Atom Distances (Å)
  Se1 H2
Se11.4667
H21.4667

picture of Selenium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.113      
2 H 0.113      


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 -0.695 0.695
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.254 0.000 0.000
y 0.000 -21.911 0.000
z 0.000 0.000 -17.278
Traceless
 xyz
x 1.340 0.000 0.000
y 0.000 -4.145 0.000
z 0.000 0.000 2.805
Polar
3z2-r25.610
x2-y23.657
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.348 0.000 0.000
y 0.000 3.341 0.000
z 0.000 0.000 3.419


<r2> (average value of r2) Å2
<r2> 14.049
(<r2>)1/2 3.748