return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVDZ
 hartrees
Energy at 0K-2402.351332
Energy at 298.15K-2402.350731
HF Energy-2402.351332
Nuclear repulsion energy24.449256
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 PBEPBEultrafine/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 2361 2348 14.10      
2 A1 1017 1011 2.64      
3 B2 2379 2366 16.10      

Unscaled Zero Point Vibrational Energy (zpe) 2878.6 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 2861.9 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 PBEPBEultrafine/cc-pVDZ
ABC
7.81401 7.50774 3.82891

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.058
H2 0.000 1.055 -0.989
H3 0.000 -1.055 -0.989

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.48701.4870
H21.48702.1109
H31.48702.1109

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 90.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.133      
2 H 0.066      
3 H 0.066      


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 -0.879 0.879
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.897 0.000 0.000
y 0.000 -17.362 0.000
z 0.000 0.000 -18.302
Traceless
 xyz
x -4.065 0.000 0.000
y 0.000 2.737 0.000
z 0.000 0.000 1.328
Polar
3z2-r22.655
x2-y2-4.535
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.963 0.000 0.000
y 0.000 3.511 0.000
z 0.000 0.000 3.366


<r2> (average value of r2) Å2
<r2> 16.285
(<r2>)1/2 4.035