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

using model chemistry: BLYP/6-311G*

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 BLYP/6-311G*
 hartrees
Energy at 0K-15.245900
Energy at 298.15K-15.244950
HF Energy-15.245900
Nuclear repulsion energy1.567148
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 BLYP/6-311G*
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 2011 2006 126.68      

Unscaled Zero Point Vibrational Energy (zpe) 1005.4 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 1002.9 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 BLYP/6-311G*
B
10.19406

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.270
H2 0.000 0.000 -1.081

Atom - Atom Distances (Å)
  Be1 H2
Be11.3507
H21.3507

picture of beryllium monohydride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.057      
2 H -0.057      


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 0.305 0.305
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.800 0.000 0.000
y 0.000 -6.800 0.000
z 0.000 0.000 -10.632
Traceless
 xyz
x 1.916 0.000 0.000
y 0.000 1.916 0.000
z 0.000 0.000 -3.832
Polar
3z2-r2-7.664
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 4.720 0.000 0.000
y 0.000 4.720 0.000
z 0.000 0.000 3.547


<r2> (average value of r2) Å2
<r2> 6.504
(<r2>)1/2 2.550