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All results from a given calculation for BC (boron monocarbide)

using model chemistry: M06-2X/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 M06-2X/6-31+G**
 hartrees
Energy at 0K-62.647641
Energy at 298.15K-62.645160
HF Energy-62.647641
Nuclear repulsion energy10.724229
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 M06-2X/6-31+G**
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 1067 1016 1038.47      

Unscaled Zero Point Vibrational Energy (zpe) 533.7 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 508.2 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 M06-2X/6-31+G**
B
1.33982

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.807
C2 0.000 0.000 0.673

Atom - Atom Distances (Å)
  B1 C2
B11.4803
C21.4803

picture of boron monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.207      
2 C -0.207      


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 -1.453 1.453
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.862 0.000 0.000
y 0.000 -11.862 0.000
z 0.000 0.000 -14.569
Traceless
 xyz
x 1.354 0.000 0.000
y 0.000 1.354 0.000
z 0.000 0.000 -2.707
Polar
3z2-r2-5.414
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 2.685 0.000 0.000
y 0.000 2.685 0.000
z 0.000 0.000 15.620


<r2> (average value of r2) Å2
<r2> 13.949
(<r2>)1/2 3.735