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

using model chemistry: HSEh1PBE/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 HSEh1PBE/TZVP
 hartrees
Energy at 0K-2402.444273
Energy at 298.15K-2402.443680
HF Energy-2402.444273
Nuclear repulsion energy24.769015
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/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 2430 2333 12.01      
2 A1 1071 1028 2.80      
3 B2 2446 2348 13.78      

Unscaled Zero Point Vibrational Energy (zpe) 2973.2 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 2854.6 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/TZVP
ABC
8.15191 7.58665 3.92957

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.057
H2 0.000 1.050 -0.969
H3 0.000 -1.050 -0.969

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.46771.4677
H21.46772.0999
H31.46772.0999

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 91.345
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.149      
2 H 0.075      
3 H 0.075      


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 -0.953 0.953
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.443 0.000 0.000
y 0.000 -17.405 0.000
z 0.000 0.000 -18.584
Traceless
 xyz
x -4.449 0.000 0.000
y 0.000 3.108 0.000
z 0.000 0.000 1.340
Polar
3z2-r22.681
x2-y2-5.038
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.277 0.000 0.000
y 0.000 3.571 0.000
z 0.000 0.000 3.435


<r2> (average value of r2) Å2
<r2> 16.357
(<r2>)1/2 4.044