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

using model chemistry: TPSSh/cc-pCVDZ

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 TPSSh/cc-pCVDZ
 hartrees
Energy at 0K-15.262567
Energy at 298.15K-15.261616
HF Energy-15.262567
Nuclear repulsion energy1.553954
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 TPSSh/cc-pCVDZ
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 2004 2004 116.44      

Unscaled Zero Point Vibrational Energy (zpe) 1001.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1001.8 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 TPSSh/cc-pCVDZ
B
10.02313

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

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 -1.090

Atom - Atom Distances (Å)
  Be1 H2
Be11.3621
H21.3621

picture of beryllium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.063      
2 H -0.063      


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 0.260 0.260
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.886 0.000 0.000
y 0.000 4.886 0.000
z 0.000 0.000 3.391


<r2> (average value of r2) Å2
<r2> 6.479
(<r2>)1/2 2.545