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All results from a given calculation for HBO (Boron hydride oxide)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at B3LYPultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-100.721208
Energy at 298.15K-100.721426
HF Energy-100.721208
Nuclear repulsion energy21.694387
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 B3LYPultrafine/6-31G(2df,p)
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 2910 2808 5.67      
2 Σ 1876 1810 51.46      
3 Π 799 771 13.54      
3 Π 799 771 13.54      

Unscaled Zero Point Vibrational Energy (zpe) 3191.8 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 3080.0 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 B3LYPultrafine/6-31G(2df,p)
B
1.31524

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.602
H2 0.000 0.000 -1.770
O3 0.000 0.000 0.598

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16801.1999
H21.16802.3679
O31.19992.3679

picture of Boron hydride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.099      
2 H 0.051      
3 O 0.049      


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 -2.442 2.442
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.713 0.000 0.000
y 0.000 -10.713 0.000
z 0.000 0.000 -10.458
Traceless
 xyz
x -0.128 0.000 0.000
y 0.000 -0.128 0.000
z 0.000 0.000 0.255
Polar
3z2-r20.510
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 1.617 0.000 0.000
y 0.000 1.617 0.000
z 0.000 0.000 2.705


<r2> (average value of r2) Å2
<r2> 14.443
(<r2>)1/2 3.800