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

using model chemistry: CCSD(T)/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/aug-cc-pCVTZ
 hartrees
Energy at 0K-364.958793
Energy at 298.15K 
HF Energy-364.536629
Nuclear repulsion energy62.998920
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 CCSD(T)/aug-cc-pCVTZ
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 1755 1755        
2 A1 801 801        
3 B2 150 150        

Unscaled Zero Point Vibrational Energy (zpe) 1352.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1352.6 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 CCSD(T)/aug-cc-pCVTZ
ABC
1.71926 0.43396 0.34650

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.800
C2 0.000 0.639 -0.934
C3 0.000 -0.639 -0.934

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.84811.8481
C21.84811.2784
C31.84811.2784

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 40.467
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability