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

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-364.821462
Energy at 298.15K 
HF Energy-364.514891
Nuclear repulsion energy63.471704
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 CISD/6-311G*
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 1864 1724 25.62      
2 A1 844 781 169.55      
3 B2 174i 161i 96.58      

Unscaled Zero Point Vibrational Energy (zpe) 1267.1 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 1172.4 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 CISD/6-311G*
ABC
1.74905 0.43988 0.35149

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.795
C2 0.000 0.634 -0.927
C3 0.000 -0.634 -0.927

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83531.8353
C21.83531.2674
C31.83531.2674

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 40.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability