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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-365.438047
Energy at 298.15K 
HF Energy-365.248104
Nuclear repulsion energy63.374500
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/6-311+G(3df,2p)
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 1794 1794 21.88 35.59 0.05 0.09
2 A1 803 803 160.56 44.06 0.17 0.29
3 B2 178 178 108.67 12.93 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1387.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1387.1 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 B2PLYP=FULL/6-311+G(3df,2p)
ABC
1.75178 0.43755 0.35010

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.797
C2 0.000 0.633 -0.930
C3 0.000 -0.633 -0.930

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83941.8394
C21.83941.2664
C31.83941.2664

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 40.272
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability