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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-2402.417632
Energy at 298.15K-2402.417041
HF Energy-2402.417632
Nuclear repulsion energy24.629387
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 2396 2296 10.00      
2 A1 1090 1045 2.82      
3 B2 2416 2316 11.50      

Unscaled Zero Point Vibrational Energy (zpe) 2950.9 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2828.4 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 PBE1PBE/6-311G*
ABC
7.98690 7.56636 3.88547

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 0.058
H2 0.000 1.051 -0.979
H3 0.000 -1.051 -0.979

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.47611.4761
H21.47612.1027
H31.47612.1027

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 90.836
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 -0.339      
2 H 0.169      
3 H 0.169      


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 -0.915 0.915
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.562 0.000 0.000
y 0.000 -17.393 0.000
z 0.000 0.000 -18.478
Traceless
 xyz
x -4.626 0.000 0.000
y 0.000 3.127 0.000
z 0.000 0.000 1.499
Polar
3z2-r22.999
x2-y2-5.169
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.524 0.000 0.000
y 0.000 3.601 0.000
z 0.000 0.000 3.465


<r2> (average value of r2) Å2
<r2> 16.404
(<r2>)1/2 4.050