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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-2398.726324
Energy at 298.15K-2398.725746
HF Energy-2398.726324
Nuclear repulsion energy24.787552
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 2581 2298 13.53      
2 A1 1205 1073 7.58      
3 B2 2591 2307 23.96      

Unscaled Zero Point Vibrational Energy (zpe) 3188.5 cm-1
Scaled (by 0.8904) Zero Point Vibrational Energy (zpe) 2839.1 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
8.30718 7.47754 3.93528

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 0.056
H2 0.000 1.058 -0.960
H3 0.000 -1.058 -0.960

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.46651.4665
H21.46652.1152
H31.46652.1152

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 92.300
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 -0.293      
2 H 0.147      
3 H 0.147      


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 -0.958 0.958
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.447 0.000 0.000
y 0.000 -17.440 -0.001
z 0.000 -0.001 -18.722
Traceless
 xyz
x -4.365 0.000 0.000
y 0.000 3.144 -0.001
z 0.000 -0.001 1.221
Polar
3z2-r22.442
x2-y2-5.006
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> 16.388
(<r2>)1/2 4.048