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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-2402.834973
Energy at 298.15K-2402.834379
HF Energy-2402.834973
Nuclear repulsion energy24.721135
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 B3LYPultrafine/aug-cc-pVTZ
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 2414 2336 9.06      
2 A1 1061 1026 2.93      
3 B2 2426 2347 8.04      

Unscaled Zero Point Vibrational Energy (zpe) 2950.3 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 2854.4 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 B3LYPultrafine/aug-cc-pVTZ
ABC
8.11331 7.56356 3.91440

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.057
H2 0.000 1.052 -0.971
H3 0.000 -1.052 -0.971

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.47061.4706
H21.47062.1031
H31.47062.1031

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 91.296
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.212      
2 H -0.106      
3 H -0.106      


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 -0.654 0.654
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.431 0.000 0.000
y 0.000 -17.754 0.000
z 0.000 0.000 -18.868
Traceless
 xyz
x -4.120 0.000 0.000
y 0.000 2.895 0.000
z 0.000 0.000 1.225
Polar
3z2-r22.450
x2-y2-4.677
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.832 0.000 0.000
y 0.000 4.656 0.000
z 0.000 0.000 4.651


<r2> (average value of r2) Å2
<r2> 16.502
(<r2>)1/2 4.062