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

using model chemistry: ROMP2/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at ROMP2/aug-cc-pCVTZ
 hartrees
Energy at 0K-364.919002
Energy at 298.15K 
HF Energy-364.536662
Nuclear repulsion energy63.193076
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 ROMP2/aug-cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at ROMP2/aug-cc-pCVTZ
ABC
1.71729 0.43792 0.34894

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.797
C2 0.000 0.640 -0.930
C3 0.000 -0.640 -0.930

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.84091.8409
C21.84091.2791
C31.84091.2791

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 40.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.569      
2 C -0.284      
3 C -0.284      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 40.094
(<r2>)1/2 6.332