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

using model chemistry: CCSD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-364.871340
Energy at 298.15K 
HF Energy-364.492659
Nuclear repulsion energy63.365385
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 CCSD/6-31G(2df,p)
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 1806 1708 25.15      
2 A1 833 788 140.95      
3 B2 124 117 95.82      

Unscaled Zero Point Vibrational Energy (zpe) 1381.2 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 1305.9 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 CCSD/6-31G(2df,p)
ABC
1.72575 0.44057 0.35097

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.794
C2 0.000 0.638 -0.927
C3 0.000 -0.638 -0.927

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83551.8355
C21.83551.2759
C31.83551.2759

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 40.678
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability