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

using model chemistry: B2PLYP/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 B2PLYP/6-31G**
 hartrees
Energy at 0K-2400.080156
Energy at 298.15K-2400.079572
HF Energy-2400.038745
Nuclear repulsion energy24.989372
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 B2PLYP/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 2516 2516 11.75      
2 A1 1147 1147 4.81      
3 B2 2531 2531 15.73      

Unscaled Zero Point Vibrational Energy (zpe) 3096.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3096.8 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 B2PLYP/6-31G**
ABC
8.29155 7.72753 3.99980

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/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 1.040 -0.960
H3 0.000 -1.040 -0.960

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.45481.4548
H21.45482.0807
H31.45482.0807

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 91.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.223      
2 H 0.112      
3 H 0.112      


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 -0.929 0.929
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.134 0.000 0.000
y 0.000 -17.397 0.000
z 0.000 0.000 -18.469
Traceless
 xyz
x -4.201 0.000 0.000
y 0.000 2.904 0.000
z 0.000 0.000 1.297
Polar
3z2-r22.594
x2-y2-4.737
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.504 0.000 0.000
y 0.000 3.370 0.000
z 0.000 0.000 3.169


<r2> (average value of r2) Å2
<r2> 16.193
(<r2>)1/2 4.024