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

using model chemistry: QCISD/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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-364.872653
Energy at 298.15K 
HF Energy-364.492585
Nuclear repulsion energy63.317739
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/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 1796 1701 24.69      
2 A1 829 785 136.47      
3 B2 152 144 92.47      

Unscaled Zero Point Vibrational Energy (zpe) 1388.3 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 1315.3 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/6-31G(2df,p)
ABC
1.72277 0.43995 0.35046

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.795
C2 0.000 0.639 -0.927
C3 0.000 -0.639 -0.927

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83681.8368
C21.83681.2771
C31.83681.2771

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 40.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability