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

using model chemistry: CCSD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-364.927258
Energy at 298.15K 
HF Energy-364.534892
Nuclear repulsion energy63.160399
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/aug-cc-pVTZ
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 1811 1731 28.19      
2 A1 817 781 170.95      
3 B2 88 84 109.70      

Unscaled Zero Point Vibrational Energy (zpe) 1357.7 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 1297.7 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 CCSD/aug-cc-pVTZ
ABC
1.73955 0.43465 0.34776

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.800
C2 0.000 0.635 -0.933
C3 0.000 -0.635 -0.933

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.84561.8456
C21.84561.2709
C31.84561.2709

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 40.279
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability