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

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-2398.042822
Energy at 298.15K-2398.042222
HF Energy-2398.042822
Nuclear repulsion energy24.764640
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 LSDA/6-31G(2df,p)
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 2433 2394 2.34      
2 A1 1026 1010 1.07      
3 B2 2449 2409 1.82      

Unscaled Zero Point Vibrational Energy (zpe) 2953.7 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 2906.4 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 LSDA/6-31G(2df,p)
ABC
7.94544 7.77013 3.92841

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.058
H2 0.000 1.037 -0.981
H3 0.000 -1.037 -0.981

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.46821.4682
H21.46822.0749
H31.46822.0749

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 89.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.380      
2 H 0.190      
3 H 0.190      


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 -0.768 0.768
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.895 0.000 0.000
y 0.000 -17.313 0.000
z 0.000 0.000 -18.188
Traceless
 xyz
x -4.144 0.000 0.000
y 0.000 2.729 0.000
z 0.000 0.000 1.416
Polar
3z2-r22.831
x2-y2-4.582
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.508 0.000 0.000
y 0.000 4.001 0.000
z 0.000 0.000 3.911


<r2> (average value of r2) Å2
<r2> 16.140
(<r2>)1/2 4.018