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: MP4/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 MP4/aug-cc-pCVTZ
 hartrees
Energy at 0K-364.961027
Energy at 298.15K 
HF Energy-364.536047
Nuclear repulsion energy62.894406
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 MP4/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 1687 1687        
2 A1 795 795        
3 B2 148 148        

Unscaled Zero Point Vibrational Energy (zpe) 1315.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1315.1 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 MP4/aug-cc-pCVTZ
ABC
1.70072 0.43384 0.34566

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/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 0.643 -0.934
C3 0.000 -0.643 -0.934

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.84961.8496
C21.84961.2853
C31.84961.2853

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 40.664
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability