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: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-14.847241
Energy at 298.15K 
HF Energy-14.546033
Nuclear repulsion energy15.436987
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 MP2/CEP-31G*
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 1694 1608 10.72 22.69 0.14 0.24
2 A1 797 757 145.23 42.29 0.31 0.47
3 B2 250i 237i 143.98 10.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1120.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1063.9 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 MP2/CEP-31G*
ABC
1.59789 0.42644 0.33661

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.807
C2 0.000 0.663 -0.942
C3 0.000 -0.663 -0.942

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.87071.8707
C21.87071.3260
C31.87071.3260

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 41.515
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability