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

using model chemistry: HF/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-364.515423
Energy at 298.15K 
HF Energy-364.515423
Nuclear repulsion energy63.654535
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 HF/6-311G**
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 1977 1797 46.43 39.95 0.09 0.17
2 A1 844 767 197.42 31.59 0.35 0.51
3 B2 328i 298i 78.66 7.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1246.8 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 1132.8 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 HF/6-311G**
ABC
1.80053 0.43743 0.35193

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.797
C2 0.000 0.625 -0.930
C3 0.000 -0.625 -0.930

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83671.8367
C21.83671.2492
C31.83671.2492

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 39.762
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.659      
2 C -0.329      
3 C -0.329      


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 2.785 2.785
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.907 0.000 0.000
y 0.000 -26.530 0.000
z 0.000 0.000 -26.538
Traceless
 xyz
x 3.628 0.000 0.000
y 0.000 -1.808 0.000
z 0.000 0.000 -1.820
Polar
3z2-r2-3.640
x2-y23.624
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.153 0.000 0.000
y 0.000 6.047 0.000
z 0.000 0.000 6.614


<r2> (average value of r2) Å2
<r2> 39.775
(<r2>)1/2 6.307