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

using model chemistry: MP2=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 MP2=FULL/6-31G
 hartrees
Energy at 0K-364.629260
Energy at 298.15K 
HF Energy-364.391957
Nuclear repulsion energy60.652085
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=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 1644 1562 7.04 17.20 0.09 0.17
2 A1 739 702 125.64 46.84 0.38 0.55
3 B2 281i 267i 126.78 8.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1051.2 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 998.7 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=FULL/6-31G
ABC
1.63348 0.39728 0.31956

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.836
C2 0.000 0.656 -0.976
C3 0.000 -0.656 -0.976

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.92741.9274
C21.92741.3115
C31.92741.3115

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 39.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability