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

using model chemistry: CCSD(T)/cc-pVTZ

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(T)/cc-pVTZ
 hartrees
Energy at 0K-364.947537
Energy at 298.15K 
HF Energy-364.532953
Nuclear repulsion energy62.901983
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(T)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1752 1707        
2 A1 804 784        
3 B2 138 135        

Unscaled Zero Point Vibrational Energy (zpe) 1347.0 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 1313.0 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(T)/cc-pVTZ
ABC
1.71418 0.43233 0.34525

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.802
C2 0.000 0.640 -0.936
C3 0.000 -0.640 -0.936

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.85151.8515
C21.85151.2802
C31.85151.2802

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 40.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability