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

using model chemistry: PBEPBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/STO-3G
 hartrees
Energy at 0K-360.917727
Energy at 298.15K 
HF Energy-360.917727
Nuclear repulsion energy62.437878
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 PBEPBE/STO-3G
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 1752 1600 48.02 10.48 0.16 0.28
2 A1 878 802 83.90 17.29 0.22 0.37
3 B2 178 162 92.11 6.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1403.8 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 1282.5 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 PBEPBE/STO-3G
ABC
1.64023 0.43225 0.34209

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.802
C2 0.000 0.654 -0.936
C3 0.000 -0.654 -0.936

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.85671.8567
C21.85671.3088
C31.85671.3088

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 41.275
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.509      
2 C -0.254      
3 C -0.254      


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 2.229 2.229
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.770 0.000 0.000
y 0.000 -22.480 0.000
z 0.000 0.000 -21.695
Traceless
 xyz
x 3.317 0.000 0.000
y 0.000 -2.247 0.000
z 0.000 0.000 -1.070
Polar
3z2-r2-2.141
x2-y23.710
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.758 0.000 0.000
y 0.000 3.014 0.000
z 0.000 0.000 3.631


<r2> (average value of r2) Å2
<r2> 37.751
(<r2>)1/2 6.144