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

using model chemistry: ROHF/cc-pCVTZ

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 ROHF/cc-pCVTZ
 hartrees
Energy at 0K-15.152772
Energy at 298.15K-15.151822
HF Energy-15.152772
Nuclear repulsion energy1.577096
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 ROHF/cc-pCVTZ
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 2117 2117 180.28      

Unscaled Zero Point Vibrational Energy (zpe) 1058.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1058.7 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 ROHF/cc-pCVTZ
B
10.32389

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.268
H2 0.000 0.000 -1.074

Atom - Atom Distances (Å)
  Be1 H2
Be11.3422
H21.3422

picture of beryllium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.202      
2 H -0.202      


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 0.280 0.280
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.607 0.000 0.000
y 0.000 -6.607 0.000
z 0.000 0.000 -11.249
Traceless
 xyz
x 2.321 0.000 0.000
y 0.000 2.321 0.000
z 0.000 0.000 -4.643
Polar
3z2-r2-9.285
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> 6.534
(<r2>)1/2 2.556