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All results from a given calculation for AlC (Aluminum carbide)

using model chemistry: HSEh1PBE/6-31G

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/6-31G
 hartrees
Energy at 0K-280.155675
Energy at 298.15K-280.154305
HF Energy-280.155675
Nuclear repulsion energy20.333373
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/6-31G
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 601 575 50.64      

Unscaled Zero Point Vibrational Energy (zpe) 300.4 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 287.4 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 HSEh1PBE/6-31G
B
0.49253

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.641
C2 0.000 0.000 -1.389

Atom - Atom Distances (Å)
  Al1 C2
Al12.0300
C22.0300

picture of Aluminum carbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.375      
2 C -0.375      


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 1.488 1.488
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.763 0.000 0.000
y 0.000 -17.763 0.000
z 0.000 0.000 -23.563
Traceless
 xyz
x 2.900 0.000 0.000
y 0.000 2.900 0.000
z 0.000 0.000 -5.800
Polar
3z2-r2-11.601
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 5.587 0.000 0.000
y 0.000 5.587 0.000
z 0.000 0.000 10.096


<r2> (average value of r2) Å2
<r2> 29.219
(<r2>)1/2 5.405