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All results from a given calculation for SiC2 (Silicon dicarbide)

using model chemistry: HF/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-362.523193
Energy at 298.15K 
HF Energy-362.523193
Nuclear repulsion energy61.417968
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 HF/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1900 1720 53.81 39.15 0.09 0.16
2 A1 782 708 161.52 39.54 0.40 0.57
3 B2 368i 334i 43.55 9.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1156.4 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 1047.2 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 HF/3-21G
ABC
1.75094 0.39868 0.32474

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.835
C2 0.000 0.633 -0.974
C3 0.000 -0.633 -0.974

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.91691.9169
C21.91691.2667
C31.91691.2667

picture of Silicon dicarbide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C2 Si1 C3 38.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.779      
2 C -0.389      
3 C -0.389      


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 3.109 3.109
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.435 0.000 0.000
y 0.000 -27.298 0.000
z 0.000 0.000 -27.629
Traceless
 xyz
x 4.028 0.000 0.000
y 0.000 -1.765 0.000
z 0.000 0.000 -2.263
Polar
3z2-r2-4.526
x2-y23.862
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.765 0.000 0.000
y 0.000 5.646 0.000
z 0.000 0.000 6.722


<r2> (average value of r2) Å2
<r2> 42.278
(<r2>)1/2 6.502