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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/6-311+G(3df,2p)
 hartrees
Energy at 0K-2402.352268
Energy at 298.15K-2402.351668
HF Energy-2402.352268
Nuclear repulsion energy24.578678
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 PBEPBEultrafine/6-311+G(3df,2p)
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 2344 2344 7.14      
2 A1 1029 1029 1.75      
3 B2 2357 2357 5.83      

Unscaled Zero Point Vibrational Energy (zpe) 2864.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2864.6 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 PBEPBEultrafine/6-311+G(3df,2p)
ABC
7.89378 7.59039 3.86956

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.058
H2 0.000 1.050 -0.984
H3 0.000 -1.050 -0.984

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.47921.4792
H21.47922.0994
H31.47922.0994

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 90.409
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.258      
2 H 0.129      
3 H 0.129      


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 -0.673 0.673
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.552 0.000 0.000
y 0.000 -17.702 0.000
z 0.000 0.000 -18.709
Traceless
 xyz
x -4.347 0.000 0.000
y 0.000 2.928 0.000
z 0.000 0.000 1.418
Polar
3z2-r22.837
x2-y2-4.850
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.866 0.000 0.000
y 0.000 4.597 0.000
z 0.000 0.000 4.619


<r2> (average value of r2) Å2
<r2> 16.531
(<r2>)1/2 4.066