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

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G**
 hartrees
Energy at 0K-2402.424381
Energy at 298.15K-2402.423789
HF Energy-2402.424381
Nuclear repulsion energy24.777844
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 PBE1PBE/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 2429 2330 9.54      
2 A1 1076 1032 3.46      
3 B2 2446 2346 10.89      

Unscaled Zero Point Vibrational Energy (zpe) 2975.1 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2854.3 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 PBE1PBE/6-311G**
ABC
8.12989 7.61646 3.93240

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.057
H2 0.000 1.048 -0.970
H3 0.000 -1.048 -0.970

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.46721.4672
H21.46722.0958
H31.46722.0958

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 91.155
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.165      
2 H 0.082      
3 H 0.082      


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 -0.936 0.936
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.389 0.000 0.000
y 0.000 -17.401 0.000
z 0.000 0.000 -18.514
Traceless
 xyz
x -4.431 0.000 0.000
y 0.000 3.050 0.000
z 0.000 0.000 1.381
Polar
3z2-r22.762
x2-y2-4.988
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.552 0.000 0.000
y 0.000 3.634 0.000
z 0.000 0.000 3.494


<r2> (average value of r2) Å2
<r2> 16.327
(<r2>)1/2 4.041