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

using model chemistry: MP2=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-362.874599
Energy at 298.15K 
HF Energy-362.605129
Nuclear repulsion energy63.140099
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/3-21G*
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 1641 1556 3.68 17.65 0.10 0.18
2 A1 848 804 134.88 34.18 0.36 0.53
3 B2 271 257 125.31 16.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1380.1 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1308.4 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 MP2=FULL/3-21G*
ABC
1.65887 0.44442 0.35052

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.791
C2 0.000 0.651 -0.923
C3 0.000 -0.651 -0.923

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83301.8330
C21.83301.3014
C31.83301.3014

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 41.587
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability