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

using model chemistry: PBEPBEultrafine/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/TZVP
 hartrees
Energy at 0K-2402.380701
Energy at 298.15K-2402.380102
HF Energy-2402.380701
Nuclear repulsion energy24.563004
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 PBEPBEultrafine/TZVP
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 2358 2331 14.20      
2 A1 1034 1022 2.04      
3 B2 2374 2347 15.11      

Unscaled Zero Point Vibrational Energy (zpe) 2882.9 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 2850.0 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 PBEPBEultrafine/TZVP
ABC
7.92553 7.54227 3.86458

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.058
H2 0.000 1.053 -0.982
H3 0.000 -1.053 -0.982

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.48011.4801
H21.48012.1061
H31.48012.1061

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 90.706
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.154      
2 H 0.077      
3 H 0.077      


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 -0.910 0.910
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.506 0.000 0.000
y 0.000 -17.525 0.000
z 0.000 0.000 -18.591
Traceless
 xyz
x -4.448 0.000 0.000
y 0.000 3.023 0.000
z 0.000 0.000 1.425
Polar
3z2-r22.849
x2-y2-4.981
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.317 0.000 0.000
y 0.000 3.625 0.000
z 0.000 0.000 3.535


<r2> (average value of r2) Å2
<r2> 16.466
(<r2>)1/2 4.058