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All results from a given calculation for BeH2 (beryllium dihydride)

using model chemistry: HF/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-15.771462
Energy at 298.15K-15.771877
HF Energy-15.771462
Nuclear repulsion energy3.375712
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 HF/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 Σg 2077 1890 0.00      
2 Σu 2281 2076 316.92      
3 Πu 740 674 375.86      
3 Πu 740 674 375.86      

Unscaled Zero Point Vibrational Energy (zpe) 2919.5 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 2657.0 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 HF/cc-pVTZ
B
4.71055

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.000
H2 0.000 0.000 1.332
H3 0.000 0.000 -1.332

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.33251.3325
H21.33252.6649
H31.33252.6649

picture of beryllium dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Be1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.183      
2 H -0.092      
3 H -0.092      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.603 0.000 0.000
y 0.000 -6.603 0.000
z 0.000 0.000 -12.068
Traceless
 xyz
x 2.732 0.000 0.000
y 0.000 2.732 0.000
z 0.000 0.000 -5.465
Polar
3z2-r2-10.929
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 2.494 0.000 0.000
y 0.000 2.494 0.000
z 0.000 0.000 2.696


<r2> (average value of r2) Å2
<r2> 8.813
(<r2>)1/2 2.969