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

using model chemistry: MP2/CEP-121G

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-121G
 hartrees
Energy at 0K-14.698803
Energy at 298.15K 
HF Energy-14.468569
Nuclear repulsion energy15.052210
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-121G
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 1556 1518 14.38 28.87 0.09 0.17
2 A1 702 685 157.46 56.98 0.33 0.49
3 B2 357i 348i 150.33 7.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 950.6 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 927.8 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-121G
ABC
1.58324 0.38978 0.31277

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.844
C2 0.000 0.666 -0.985
C3 0.000 -0.666 -0.985

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.94721.9472
C21.94721.3321
C31.94721.3321

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 40.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability