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

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-10.151371
Energy at 298.15K-10.150791
HF Energy-10.151371
Nuclear repulsion energy4.557020
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 HF/LANL2DZ
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 2440 2195 34.56 267.18 0.14 0.25
2 A1 1183 1064 15.60 95.75 0.69 0.81
3 B2 2486 2238 56.44 189.79 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3054.3 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 2748.5 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 HF/LANL2DZ
ABC
8.51437 7.19664 3.90012

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.056
H2 0.000 1.078 -0.948
H3 0.000 -1.078 -0.948

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.47281.4728
H21.47282.1560
H31.47282.1560

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 94.100
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.048      
2 H 0.024      
3 H 0.024      


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 -1.244 1.244
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.777 0.000 0.000
y 0.000 -14.214 0.000
z 0.000 0.000 -15.877
Traceless
 xyz
x -3.732 0.000 0.000
y 0.000 3.114 0.000
z 0.000 0.000 0.618
Polar
3z2-r21.236
x2-y2-4.564
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.123 0.000 0.000
y 0.000 3.319 0.000
z 0.000 0.000 2.697


<r2> (average value of r2) Å2
<r2> 14.313
(<r2>)1/2 3.783