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

using model chemistry: mPW1PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-365.420473
Energy at 298.15K 
HF Energy-365.420473
Nuclear repulsion energy61.058695
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 mPW1PW91/6-31G
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 1777 1683 26.03 31.57 0.07 0.13
2 A1 742 703 130.47 38.29 0.36 0.53
3 B2 243i 230i 68.10 10.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1138.2 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 1077.4 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 mPW1PW91/6-31G
ABC
1.69561 0.39796 0.32231

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.836
C2 0.000 0.644 -0.975
C3 0.000 -0.644 -0.975

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.92181.9218
C21.92181.2872
C31.92181.2872

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 39.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.489      
2 C -0.244      
3 C -0.244      


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 2.450 2.450
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.903 0.000 0.000
y 0.000 -26.447 0.000
z 0.000 0.000 -25.993
Traceless
 xyz
x 3.316 0.000 0.000
y 0.000 -1.998 0.000
z 0.000 0.000 -1.318
Polar
3z2-r2-2.635
x2-y23.543
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.994 0.000 0.000
y 0.000 5.868 0.000
z 0.000 0.000 7.224


<r2> (average value of r2) Å2
<r2> 41.845
(<r2>)1/2 6.469