return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for BC (boron monocarbide)

using model chemistry: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 4Σ-
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-62.589642
Energy at 298.15K 
HF Energy-62.589642
Nuclear repulsion energy10.691823
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 HSEh1PBE/6-31+G**
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31+G**
B
1.33173

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.810
C2 0.000 0.000 0.675

Atom - Atom Distances (Å)
  B1 C2
B11.4848
C21.4848

picture of boron monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.193      
2 C -0.193      


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 -1.512 1.512
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.794 0.000 0.000
y 0.000 -11.794 0.000
z 0.000 0.000 -14.630
Traceless
 xyz
x 1.418 0.000 0.000
y 0.000 1.418 0.000
z 0.000 0.000 -2.836
Polar
3z2-r2-5.672
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 2.748 0.000 0.000
y 0.000 2.748 0.000
z 0.000 0.000 7.943


<r2> (average value of r2) Å2
<r2> 13.970
(<r2>)1/2 3.738