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

using model chemistry: SVWN/cc-pVTZ

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 SVWN/cc-pVTZ
 hartrees
Energy at 0K-62.237558
Energy at 298.15K-62.235093
HF Energy-62.237558
Nuclear repulsion energy10.684166
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 SVWN/cc-pVTZ
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 1203 1191 8.20      

Unscaled Zero Point Vibrational Energy (zpe) 601.5 cm-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 595.6 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 SVWN/cc-pVTZ
B
1.32983

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/cc-pVTZ

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
B11.4859
C21.4859

picture of boron monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.024      
2 C -0.024      


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 -0.981 0.981
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.859 0.000 0.000
y 0.000 -11.859 0.000
z 0.000 0.000 -14.459
Traceless
 xyz
x 1.300 0.000 0.000
y 0.000 1.300 0.000
z 0.000 0.000 -2.600
Polar
3z2-r2-5.201
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 2.995 0.000 0.000
y 0.000 2.995 0.000
z 0.000 0.000 7.322


<r2> (average value of r2) Å2
<r2> 13.969
(<r2>)1/2 3.738