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

using model chemistry: BLYP/6-31+G**

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 BLYP/6-31+G**
 hartrees
Energy at 0K-15.894157
Energy at 298.15K-15.894556
Nuclear repulsion energy3.370838
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/6-31+G**
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 2005 1995 0.00      
2 Σu 2230 2218 259.32      
3 Πu 727 723 257.64      
3 Πu 727 723 257.64      

Unscaled Zero Point Vibrational Energy (zpe) 2844.0 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 2828.9 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/6-31+G**
B
4.69696

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

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 1.334
H3 0.000 0.000 -1.334

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.33441.3344
H21.33442.6688
H31.33442.6688

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.109      
2 H -0.055      
3 H -0.055      


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 -6.855 0.000 0.000
y 0.000 -6.855 0.000
z 0.000 0.000 -11.530
Traceless
 xyz
x 2.337 0.000 0.000
y 0.000 2.337 0.000
z 0.000 0.000 -4.674
Polar
3z2-r2-9.349
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 8.816
(<r2>)1/2 2.969