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All results from a given calculation for BO (boron monoxide)

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*
 hartrees
Energy at 0K-99.979048
Energy at 298.15K-99.977860
HF Energy-99.979048
Nuclear repulsion energy17.513020
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 B3PW91/6-31G*
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 1928 1844 40.31      

Unscaled Zero Point Vibrational Energy (zpe) 963.8 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 922.1 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 B3PW91/6-31G*
B
1.76964

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.744
O2 0.000 0.000 0.465

Atom - Atom Distances (Å)
  B1 O2
B11.2086
O21.2086

picture of boron monoxide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.260      
2 O -0.260      


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 -2.170 2.170
CHELPG        
AIM        
ESP 0.000 0.000 -2.218 2.218


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.023 0.000 0.000
y 0.000 -10.023 0.000
z 0.000 0.000 -9.854
Traceless
 xyz
x -0.084 0.000 0.000
y 0.000 -0.084 0.000
z 0.000 0.000 0.168
Polar
3z2-r20.337
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 1.566 0.000 0.000
y 0.000 1.566 0.000
z 0.000 0.000 2.276


<r2> (average value of r2) Å2
<r2> 10.720
(<r2>)1/2 3.274