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All results from a given calculation for HSe (Selenium monohydride)

using model chemistry: B1B95/aug-cc-pVTZ

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 B1B95/aug-cc-pVTZ
 hartrees
Energy at 0K-2402.491565
Energy at 298.15K 
HF Energy-2402.491565
Nuclear repulsion energy12.259745
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 B1B95/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 Σ 2446 2345 9.74 148.90 0.22 0.36

Unscaled Zero Point Vibrational Energy (zpe) 1223.1 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 1172.3 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 B1B95/aug-cc-pVTZ
B
7.86424

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.042
H2 0.000 0.000 -1.426

Atom - Atom Distances (Å)
  Se1 H2
Se11.4676
H21.4676

picture of Selenium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.031      
2 H -0.031      


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 -0.518 0.518
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.136 0.000 0.000
y 0.000 -21.372 0.000
z 0.000 0.000 -17.241
Traceless
 xyz
x 1.170 0.000 0.000
y 0.000 -3.684 0.000
z 0.000 0.000 2.514
Polar
3z2-r25.027
x2-y23.236
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.767 0.000 0.000
y 0.000 4.564 0.000
z 0.000 0.000 4.490


<r2> (average value of r2) Å2
<r2> 13.907
(<r2>)1/2 3.729