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

using model chemistry: ROMP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at ROMP2/6-31+G**
 hartrees
Energy at 0K-2398.875240
Energy at 298.15K-2398.874657
HF Energy-2398.750293
Nuclear repulsion energy25.099041
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 ROMP2/6-31+G**
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 2569 2569        
2 A1 1146 1146        
3 B2 2585 2585        

Unscaled Zero Point Vibrational Energy (zpe) 3150.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3150.1 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 ROMP2/6-31+G**
ABC
8.43514 7.73479 4.03490

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.056
H2 0.000 1.040 -0.952
H3 0.000 -1.040 -0.952

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.44841.4484
H21.44842.0797
H31.44842.0797

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 91.769
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.225      
2 H 0.112      
3 H 0.112      


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> 16.462
(<r2>)1/2 4.057