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

using model chemistry: CCD/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/daug-cc-pVDZ
 hartrees
Energy at 0K-364.843305
Energy at 298.15K 
HF Energy-364.506369
Nuclear repulsion energy62.240861
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 CCD/daug-cc-pVDZ
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 1799 1799 29.73      
2 A1 790 790 170.63      
3 B2 248i 248i 107.95      

Unscaled Zero Point Vibrational Energy (zpe) 1170.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1170.7 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 CCD/daug-cc-pVDZ
ABC
1.68774 0.42227 0.33776

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.811
C2 0.000 0.645 -0.947
C3 0.000 -0.645 -0.947

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.87261.8726
C21.87261.2902
C31.87261.2902

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 40.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability