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

using model chemistry: HF/TZVP

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 HF/TZVP
 hartrees
Energy at 0K-100.203056
Energy at 298.15K-100.203309
HF Energy-100.203056
Nuclear repulsion energy21.975351
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 HF/TZVP
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 2994 2720 31.16      
2 Σ 1999 1817 146.17      
3 Π 853 775 33.37      
3 Π 853 775 33.37      

Unscaled Zero Point Vibrational Energy (zpe) 3349.0 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 3042.9 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 HF/TZVP
B
1.34878

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.592
H2 0.000 0.000 -1.757
O3 0.000 0.000 0.590

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16491.1825
H21.16492.3474
O31.18252.3474

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 HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.441      
2 H 0.018      
3 O -0.459      


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 -3.238 3.238
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.800 0.000 0.000
y 0.000 -10.800 0.000
z 0.000 0.000 -10.851
Traceless
 xyz
x 0.026 0.000 0.000
y 0.000 0.026 0.000
z 0.000 0.000 -0.051
Polar
3z2-r2-0.102
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 1.419 0.000 0.000
y 0.000 1.419 0.000
z 0.000 0.000 2.773


<r2> (average value of r2) Å2
<r2> 14.384
(<r2>)1/2 3.793