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

using model chemistry: M06-2X/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-2402.743552
Energy at 298.15K-2402.742958
HF Energy-2402.743552
Nuclear repulsion energy24.708710
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 M06-2X/aug-cc-pVDZ
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 2535 2535 3.50      
2 A1 1062 1062 2.04      
3 B2 2549 2549 4.61      

Unscaled Zero Point Vibrational Energy (zpe) 3072.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3072.5 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 M06-2X/aug-cc-pVDZ
ABC
8.12786 7.53623 3.91044

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.057
H2 0.000 1.053 -0.970
H3 0.000 -1.053 -0.970

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.47131.4713
H21.47132.1069
H31.47132.1069

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 91.451
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.283      
2 H 0.141      
3 H 0.141      


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 -0.787 0.787
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.593 0.000 0.000
y 0.000 -17.606 0.000
z 0.000 0.000 -18.784
Traceless
 xyz
x -4.398 0.000 0.000
y 0.000 3.082 0.000
z 0.000 0.000 1.315
Polar
3z2-r22.630
x2-y2-4.987
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.371 0.000 0.000
y 0.000 4.435 0.000
z 0.000 0.000 4.346


<r2> (average value of r2) Å2
<r2> 16.492
(<r2>)1/2 4.061