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 HSe (Selenium monohydride)

using model chemistry: PBEPBE/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at PBEPBE/3-21G*
 hartrees
Energy at 0K-2390.590925
Energy at 298.15K 
HF Energy-2390.590925
Nuclear repulsion energy12.021230
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 PBEPBE/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2361 2252 22.16 117.82 0.39 0.57

Unscaled Zero Point Vibrational Energy (zpe) 1180.6 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1125.7 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 PBEPBE/3-21G*
B
7.56122

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.043
H2 0.000 0.000 -1.454

Atom - Atom Distances (Å)
  Se1 H2
Se11.4967
H21.4967

picture of Selenium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.138      
2 H 0.138      


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 -0.656 0.656
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.913 0.000 0.000
y 0.000 -17.769 0.000
z 0.000 0.000 -16.750
Traceless
 xyz
x -3.654 0.000 0.000
y 0.000 1.063 0.000
z 0.000 0.000 2.591
Polar
3z2-r25.183
x2-y2-3.144
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.028 0.000 0.000
y 0.000 1.908 0.000
z 0.000 0.000 3.215


<r2> (average value of r2) Å2
<r2> 13.717
(<r2>)1/2 3.704