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All results from a given calculation for BeH (beryllium monohydride)

using model chemistry: B3LYP/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at B3LYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-15.265814
Energy at 298.15K-15.264864
HF Energy-15.265814
Nuclear repulsion energy1.576985
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 B3LYP/6-311+G(3df,2p)
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 2059 1991 142.26      

Unscaled Zero Point Vibrational Energy (zpe) 1029.6 cm-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 995.6 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 B3LYP/6-311+G(3df,2p)
B
10.32244

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.268
H2 0.000 0.000 -1.074

Atom - Atom Distances (Å)
  Be1 H2
Be11.3423
H21.3423

picture of beryllium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.044      
2 H -0.044      


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 0.295 0.295
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.768 0.000 0.000
y 0.000 -6.768 0.000
z 0.000 0.000 -10.775
Traceless
 xyz
x 2.003 0.000 0.000
y 0.000 2.003 0.000
z 0.000 0.000 -4.007
Polar
3z2-r2-8.014
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.439 0.000 0.000
y 0.000 5.439 0.000
z 0.000 0.000 4.020


<r2> (average value of r2) Å2
<r2> 6.503
(<r2>)1/2 2.550