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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-364.604091
Energy at 298.15K 
HF Energy-364.393562
Nuclear repulsion energy60.932327
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 CID/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 1793 1677 34.42      
2 A1 750 701 149.99      
3 B2 315i 295i 80.12      

Unscaled Zero Point Vibrational Energy (zpe) 1113.5 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1041.4 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 CID/6-31G
ABC
1.68567 0.39665 0.32109

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.837
C2 0.000 0.646 -0.977
C3 0.000 -0.646 -0.977

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.92531.9253
C21.92531.2910
C31.92531.2910

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 39.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability