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

using model chemistry: wB97X-D/6-31G*

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 wB97X-D/6-31G*
 hartrees
Energy at 0K-15.251841
Energy at 298.15K-15.250891
HF Energy-15.251841
Nuclear repulsion energy 
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 wB97X-D/6-31G*
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 2023 1919 128.00      

Unscaled Zero Point Vibrational Energy (zpe) 1011.3 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 959.2 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 wB97X-D/6-31G*
B
10.06785

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.272
H2 0.000 0.000 -1.086

Atom - Atom Distances (Å)
  Be1 H2
Be11.3578
H21.3578

picture of beryllium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.076      
2 H -0.076      


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 0.276 0.276
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.447 0.000 0.000
y 0.000 -6.447 0.000
z 0.000 0.000 -10.195
Traceless
 xyz
x 1.874 0.000 0.000
y 0.000 1.874 0.000
z 0.000 0.000 -3.748
Polar
3z2-r2-7.497
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 4.399 0.000 0.000
y 0.000 4.399 0.000
z 0.000 0.000 2.898


<r2> (average value of r2) Å2
<r2> 6.285
(<r2>)1/2 2.507