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

using model chemistry: M06-2X/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 M06-2X/6-311G**
 hartrees
Energy at 0K-365.501732
Energy at 298.15K 
HF Energy-365.501732
Nuclear repulsion energy63.440421
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 M06-2X/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 1867 1867 22.00 31.07 0.10 0.18
2 A1 824 824 165.18 32.76 0.34 0.50
3 B2 48i 48i 88.25 8.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1321.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1321.6 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 M06-2X/6-311G**
ABC
1.76653 0.43711 0.35041

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/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 0.631 -0.930
C3 0.000 -0.631 -0.930

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83931.8393
C21.83931.2611
C31.83931.2611

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 40.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.535      
2 C -0.267      
3 C -0.267      


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 2.614 2.614
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.664 0.000 0.000
y 0.000 -26.134 0.000
z 0.000 0.000 -25.529
Traceless
 xyz
x 3.167 0.000 0.000
y 0.000 -2.038 0.000
z 0.000 0.000 -1.130
Polar
3z2-r2-2.259
x2-y23.470
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.100 0.000 0.000
y 0.000 6.029 0.000
z 0.000 0.000 6.895


<r2> (average value of r2) Å2
<r2> 39.536
(<r2>)1/2 6.288