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

using model chemistry: HF/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 HF/6-311G**
 hartrees
Energy at 0K-2400.960529
Energy at 298.15K-2400.959948
HF Energy-2400.960529
Nuclear repulsion energy25.004799
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/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 2576 2340 13.42 213.82 0.15 0.26
2 A1 1166 1059 7.71 32.36 0.73 0.84
3 B2 2583 2347 19.33 150.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3161.9 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 2872.6 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/6-311G**
ABC
8.60150 7.49242 4.00437

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.055
H2 0.000 1.057 -0.943
H3 0.000 -1.057 -0.943

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.45361.4536
H21.45362.1130
H31.45362.1130

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 93.239
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.100      
2 H 0.050      
3 H 0.050      


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 -0.958 0.958
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.628 0.000 0.000
y 0.000 -17.473 0.000
z 0.000 0.000 -18.925
Traceless
 xyz
x -4.429 0.000 0.000
y 0.000 3.303 0.000
z 0.000 0.000 1.125
Polar
3z2-r22.251
x2-y2-5.154
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.477 0.000 0.000
y 0.000 3.639 0.000
z 0.000 0.000 3.348


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