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

using model chemistry: TPSSh/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/6-31G**
 hartrees
Energy at 0K-365.518924
Energy at 298.15K 
HF Energy-365.518924
Nuclear repulsion energy63.004776
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 TPSSh/6-31G**
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 1806 1732 18.74 26.89 0.07 0.13
2 A1 805 772 125.66 33.44 0.34 0.51
3 B2 153 146 81.88 10.69 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1381.9 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 1324.8 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 TPSSh/6-31G**
ABC
1.72036 0.43381 0.34645

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.800
C2 0.000 0.639 -0.934
C3 0.000 -0.639 -0.934

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.84841.8484
C21.84841.2779
C31.84841.2779

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 40.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.317      
2 C -0.159      
3 C -0.159      


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 1.905 1.905
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.101 0.000 0.000
y 0.000 5.804 0.000
z 0.000 0.000 6.829


<r2> (average value of r2) Å2
<r2> 39.595
(<r2>)1/2 6.292