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All results from a given calculation for H2Se (Hydrogen selenide)

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 C2V 1A1
Energy calculated at HSEh1PBE/6-31G
 hartrees
Energy at 0K-2399.989140
Energy at 298.15K-2399.988559
HF Energy-2399.989140
Nuclear repulsion energy24.649506
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 A1 2328 2227 54.78      
2 A1 1183 1131 18.50      
3 B2 2346 2244 58.59      

Unscaled Zero Point Vibrational Energy (zpe) 2928.3 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 2801.2 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 HSEh1PBE/6-31G
ABC
8.09256 7.49705 3.89172

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.057
H2 0.000 1.056 -0.972
H3 0.000 -1.056 -0.972

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.47481.4748
H21.47482.1124
H31.47482.1124

picture of Hydrogen selenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Se1 H3 91.476
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 -0.086      
2 H 0.043      
3 H 0.043      


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 -1.373 1.373
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.295 0.000 0.000
y 0.000 -17.809 0.000
z 0.000 0.000 -19.043
Traceless
 xyz
x -3.869 0.000 0.000
y 0.000 2.860 0.000
z 0.000 0.000 1.009
Polar
3z2-r22.019
x2-y2-4.486
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.071 0.000 0.000
y 0.000 3.244 0.000
z 0.000 0.000 2.927


<r2> (average value of r2) Å2
<r2> 16.546
(<r2>)1/2 4.068