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

using model chemistry: ROMP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at ROMP2/6-311G**
 hartrees
Energy at 0K-2401.097545
Energy at 298.15K-2401.096956
HF Energy-2400.960450
Nuclear repulsion energy24.927542
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 ROMP2/6-311G**
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 2519 2519        
2 A1 1098 1098        
3 B2 2535 2535        

Unscaled Zero Point Vibrational Energy (zpe) 3075.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3075.9 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 ROMP2/6-311G**
ABC
8.31619 7.63293 3.97996

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.056
H2 0.000 1.047 -0.959
H3 0.000 -1.047 -0.959

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.45831.4583
H21.45832.0935
H31.45832.0935

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 91.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.101      
2 H 0.051      
3 H 0.051      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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> 16.432
(<r2>)1/2 4.054