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

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-2399.360846
Energy at 298.15K 
HF Energy-2399.360846
Nuclear repulsion energy12.142377
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 2321 2220 73.78 172.32 0.46 0.63

Unscaled Zero Point Vibrational Energy (zpe) 1160.5 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 1110.1 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 HSEh1PBE/6-31G
B
7.71438

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 0.042
H2 0.000 0.000 -1.439

Atom - Atom Distances (Å)
  Se1 H2
Se11.4818
H21.4818

picture of Selenium monohydride 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 -0.021      
2 H 0.021      


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 -0.962 0.962
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.366 0.000 0.000
y 0.000 -17.923 0.000
z 0.000 0.000 -17.605
Traceless
 xyz
x -3.602 0.000 0.000
y 0.000 1.563 0.000
z 0.000 0.000 2.040
Polar
3z2-r24.079
x2-y2-3.443
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.862 0.000 0.000
y 0.000 1.300 0.000
z 0.000 0.000 3.133


<r2> (average value of r2) Å2
<r2> 13.978
(<r2>)1/2 3.739