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

using model chemistry: mPW1PW91/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-365.495120
Energy at 298.15K 
HF Energy-365.495120
Nuclear repulsion energy63.441402
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(2df,p)
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 1836 1753 23.07 26.07 0.05 0.10
2 A1 822 785 137.84 30.05 0.29 0.45
3 B2 175 167 85.93 9.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1416.4 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 1352.3 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(2df,p)
ABC
1.74376 0.43991 0.35129

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.795
C2 0.000 0.635 -0.927
C3 0.000 -0.635 -0.927

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83551.8355
C21.83551.2693
C31.83551.2693

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 40.457
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.147      
2 C -0.073      
3 C -0.073      


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 1.970 1.970
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.466 0.000 0.000
y 0.000 -25.488 0.000
z 0.000 0.000 -24.777
Traceless
 xyz
x 2.666 0.000 0.000
y 0.000 -1.866 0.000
z 0.000 0.000 -0.799
Polar
3z2-r2-1.599
x2-y23.021
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.434 0.000 0.000
y 0.000 5.838 0.000
z 0.000 0.000 6.812


<r2> (average value of r2) Å2
<r2> 39.144
(<r2>)1/2 6.256