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

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.296095
HF Energy0.296095
Nuclear repulsion energy22.913579
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 PM3
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 2008 1956 61.03 88.13 0.22 0.36
2 A1 728 710 248.47 70.63 0.18 0.31
3 B2 217i 211i 33.38 39.62 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1259.9 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 1227.1 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 PM3
ABC
1.76667 0.48009 0.37750

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.761
C2 0.000 0.631 -0.888
C3 0.000 -0.631 -0.888

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.76511.7651
C21.76511.2611
C31.76511.2611

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 41.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability