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All results from a given calculation for BeOH (beryllium monohydroxide)

using model chemistry: wB97X-D/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at wB97X-D/6-311+G(3df,2p)
 hartrees
Energy at 0K-90.579404
Energy at 298.15K-90.579240
HF Energy-90.579404
Nuclear repulsion energy17.505433
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/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 4096 4096 140.54 87.76 0.18 0.31
2 A' 1256 1256 135.17 3.84 0.72 0.84
3 A' 373 373 169.88 5.61 0.69 0.81

Unscaled Zero Point Vibrational Energy (zpe) 2862.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2862.0 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 wB97X-D/6-311+G(3df,2p)
ABC
54.41502 1.31233 1.28143

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.046 -0.375 0.000
Be2 0.046 1.027 0.000
H3 -0.556 -1.106 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.40150.9475
Be21.40152.2163
H30.94752.2163

picture of beryllium monohydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Be2 O1 H3 140.528
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.248      
2 Be 0.043      
3 H 0.206      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.004 -0.610 0.000 1.174
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.172 1.567 0.000
y 1.567 -12.551 0.000
z 0.000 0.000 -12.127
Traceless
 xyz
x 1.166 1.567 0.000
y 1.567 -0.901 0.000
z 0.000 0.000 -0.265
Polar
3z2-r2-0.530
x2-y21.378
xy1.567
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.533 0.036 0.000
y 0.036 4.448 0.000
z 0.000 0.000 5.316


<r2> (average value of r2) Å2
<r2> 14.363
(<r2>)1/2 3.790