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

using model chemistry: B2PLYP=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-365.310373
Energy at 298.15K 
HF Energy-365.193879
Nuclear repulsion energy63.103295
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 B2PLYP=FULL/6-31G*
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 1802 1709 16.57 23.88 0.07 0.13
2 A1 812 770 125.98 35.95 0.34 0.51
3 B2 148 140 88.31 10.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1380.7 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1309.4 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 B2PLYP=FULL/6-31G*
ABC
1.72347 0.43545 0.34762

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.799
C2 0.000 0.638 -0.932
C3 0.000 -0.638 -0.932

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.84511.8451
C21.84511.2768
C31.84511.2768

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 40.485
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability