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

using model chemistry: QCISD(T)=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-364.850814
Energy at 298.15K 
HF Energy-364.476245
Nuclear repulsion energy63.046775
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/6-31G*
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 1781 1781 0.00      
2 A1 820 820 0.00      
3 B2 157 157 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1378.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1378.6 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/6-31G*
ABC
1.70179 0.43684 0.34761

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.798
C2 0.000 0.642 -0.931
C3 0.000 -0.642 -0.931

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.84391.8439
C21.84391.2849
C31.84391.2849

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 40.781
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability