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

using model chemistry: B3LYP/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 B3LYP/3-21G
 hartrees
Energy at 0K-363.564168
Energy at 298.15K 
HF Energy-363.564168
Nuclear repulsion energy61.108381
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 B3LYP/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1759 1698 19.12 25.64 0.08 0.15
2 A1 750 724 118.03 35.71 0.39 0.56
3 B2 187i 180i 59.91 10.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1161.5 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 1120.7 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 B3LYP/3-21G
ABC
1.70842 0.39746 0.32245

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.836
C2 0.000 0.641 -0.976
C3 0.000 -0.641 -0.976

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.92211.9221
C21.92211.2824
C31.92211.2824

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 38.975
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.607      
2 C -0.304      
3 C -0.304      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.414 2.414
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.123 0.000 0.000
y 0.000 -26.508 0.000
z 0.000 0.000 -26.259
Traceless
 xyz
x 3.261 0.000 0.000
y 0.000 -1.817 0.000
z 0.000 0.000 -1.444
Polar
3z2-r2-2.887
x2-y23.385
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.780 0.000 0.000
y 0.000 5.559 0.000
z 0.000 0.000 6.938


<r2> (average value of r2) Å2
<r2> 41.948
(<r2>)1/2 6.477