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

using model chemistry: PBEPBEultrafine/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/TZVP
 hartrees
Energy at 0K-365.302226
Energy at 298.15K 
HF Energy-365.302226
Nuclear repulsion energy62.580590
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 PBEPBEultrafine/TZVP
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 1773 1753 18.46 28.64 0.11 0.20
2 A1 776 767 143.41 42.29 0.24 0.39
3 B2 201 198 90.48 13.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1374.8 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 1359.1 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 PBEPBEultrafine/TZVP
ABC
1.72870 0.42418 0.34060

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.810
C2 0.000 0.637 -0.944
C3 0.000 -0.637 -0.944

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.86621.8662
C21.86621.2749
C31.86621.2749

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 39.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.298      
2 C -0.149      
3 C -0.149      


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 2.389 2.389
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.847 0.000 0.000
y 0.000 -26.466 0.000
z 0.000 0.000 -25.434
Traceless
 xyz
x 3.103 0.000 0.000
y 0.000 -2.326 0.000
z 0.000 0.000 -0.778
Polar
3z2-r2-1.555
x2-y23.619
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.583 0.000 0.000
y 0.000 6.691 0.000
z 0.000 0.000 7.774


<r2> (average value of r2) Å2
<r2> 40.316
(<r2>)1/2 6.350