return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-362.736768
Energy at 298.15K 
HF Energy-362.522712
Nuclear repulsion energy61.196407
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 CISD/3-21G
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 1774 1670 24.56      
2 A1 775 729 136.94      
3 B2 191i 179i 70.86      

Unscaled Zero Point Vibrational Energy (zpe) 1178.9 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 1109.7 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 CISD/3-21G
ABC
1.70144 0.39997 0.32384

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.834
C2 0.000 0.643 -0.973
C3 0.000 -0.643 -0.973

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.91721.9172
C21.91721.2850
C31.91721.2850

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 39.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability