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

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-365.084350
Energy at 298.15K 
HF Energy-364.542323
Nuclear repulsion energy63.522987
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 QCISD(T)=FULL/aug-cc-pVQZ
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 1776 1776 0.00      
2 A1 809 809 0.00      
3 B2 199 199 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1391.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1391.7 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 QCISD(T)=FULL/aug-cc-pVQZ
ABC
1.74007 0.44191 0.35241

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.793
C2 0.000 0.635 -0.925
C3 0.000 -0.635 -0.925

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83211.8321
C21.83211.2707
C31.83211.2707

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 40.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability