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All results from a given calculation for SiC (silicon monocarbide)

using model chemistry: ROHF/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at ROHF/3-21G*
 hartrees
Energy at 0K-324.948849
Energy at 298.15K-324.947134
HF Energy-324.948849
Nuclear repulsion energy26.425920
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 ROHF/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1118 1015 28.19      

Unscaled Zero Point Vibrational Energy (zpe) 558.9 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 507.7 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 ROHF/3-21G*
B
0.70945

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.505
C2 0.000 0.000 -1.177

Atom - Atom Distances (Å)
  Si1 C2
Si11.6821
C21.6821

picture of silicon monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.366      
2 C -0.366      


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 0.950 0.950
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.576 0.000 0.000
y 0.000 -16.918 0.000
z 0.000 0.000 -20.846
Traceless
 xyz
x -1.694 0.000 0.000
y 0.000 3.794 0.000
z 0.000 0.000 -2.100
Polar
3z2-r2-4.199
x2-y2-3.658
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 24.028
(<r2>)1/2 4.902