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

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 C*V 2Π
Energy calculated at PBEPBEultrafine/cc-pVDZ
 hartrees
Energy at 0K-2401.719496
Energy at 298.15K 
HF Energy-2401.719496
Nuclear repulsion energy12.059223
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 Σ 2350 2336 19.51 146.62 0.35 0.52

Unscaled Zero Point Vibrational Energy (zpe) 1174.8 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 1168.0 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
B
7.60909

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

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 -1.449

Atom - Atom Distances (Å)
  Se1 H2
Se11.4920
H21.4920

picture of Selenium monohydride state 1 conformation 1
More geometry information
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 -0.067      
2 H 0.067      


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 -17.798 0.000 0.000
y 0.000 -21.049 0.000
z 0.000 0.000 -16.966
Traceless
 xyz
x 1.209 0.000 0.000
y 0.000 -3.667 0.000
z 0.000 0.000 2.458
Polar
3z2-r24.916
x2-y23.251
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.785 0.000 0.000
y 0.000 1.856 0.000
z 0.000 0.000 3.408


<r2> (average value of r2) Å2
<r2> 13.782
(<r2>)1/2 3.712