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

using model chemistry: B97D3/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/Def2TZVPP
 hartrees
Energy at 0K-2403.981124
Energy at 298.15K-2403.980527
HF Energy-2403.981124
Nuclear repulsion energy24.667328
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 B97D3/Def2TZVPP
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 2341 2309 11.35      
2 A1 1046 1032 1.62      
3 B2 2358 2326 11.31      

Unscaled Zero Point Vibrational Energy (zpe) 2872.6 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 2833.3 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 B97D3/Def2TZVPP
ABC
8.02689 7.57589 3.89744

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.057
H2 0.000 1.051 -0.976
H3 0.000 -1.051 -0.976

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.47381.4738
H21.47382.1014
H31.47382.1014

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 90.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.120      
2 H 0.060      
3 H 0.060      


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 -0.699 0.699
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.139 0.000 0.000
y 0.000 -17.471 0.000
z 0.000 0.000 -18.520
Traceless
 xyz
x -4.144 0.000 0.000
y 0.000 2.859 0.000
z 0.000 0.000 1.285
Polar
3z2-r22.570
x2-y2-4.668
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.367 0.000 0.000
y 0.000 4.135 0.000
z 0.000 0.000 4.081


<r2> (average value of r2) Å2
<r2> 16.328
(<r2>)1/2 4.041