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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-365.338857
Energy at 298.15K 
HF Energy-365.222519
Nuclear repulsion energy62.339450
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/aug-cc-pVDZ
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 1776 1708 25.00 36.06 0.05 0.09
2 A1 775 745 152.27 49.29 0.16 0.28
3 B2 136i 131i 106.57 11.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1207.0 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 1160.9 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 B2PLYP=FULL/aug-cc-pVDZ
ABC
1.70071 0.42268 0.33854

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.811
C2 0.000 0.643 -0.946
C3 0.000 -0.643 -0.946

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.87091.8709
C21.87091.2853
C31.87091.2853

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 40.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability