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

using model chemistry: ROHF/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 ROHF/6-31G**
 hartrees
Energy at 0K-2398.736993
Energy at 298.15K-2398.736416
HF Energy-2398.736993
Nuclear repulsion energy25.175225
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 ROHF/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 2659 2272 12.00      
2 A1 1216 1039 8.35      
3 B2 2666 2278 20.63      

Unscaled Zero Point Vibrational Energy (zpe) 3270.3 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 2794.8 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 ROHF/6-31G**
ABC
8.66205 7.63903 4.05922

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.055
H2 0.000 1.046 -0.940
H3 0.000 -1.046 -0.940

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.44381.4438
H21.44382.0927
H31.44382.0927

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 92.886
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.214      
2 H 0.107      
3 H 0.107      


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 -0.980 0.980
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.328 0.000 0.000
y 0.000 -17.379 -0.001
z 0.000 -0.001 -18.725
Traceless
 xyz
x -4.277 0.000 0.000
y 0.000 3.147 -0.001
z 0.000 -0.001 1.129
Polar
3z2-r22.258
x2-y2-4.949
xy0.000
xz0.000
yz-0.001


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


<r2> (average value of r2) Å2
<r2> 16.224
(<r2>)1/2 4.028