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

using model chemistry: TPSSh/TZVP

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/TZVP
 hartrees
Energy at 0K-365.561285
Energy at 298.15K 
HF Energy-365.561285
Nuclear repulsion energy62.906848
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/TZVP
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 1741 24.62 30.58 0.11 0.20
2 A1 794 765 152.53 41.44 0.24 0.39
3 B2 102 98 95.60 12.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1351.1 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 1302.0 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/TZVP
ABC
1.74352 0.42900 0.34429

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.805
C2 0.000 0.635 -0.939
C3 0.000 -0.635 -0.939

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.85601.8560
C21.85601.2694
C31.85601.2694

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 39.995
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.329      
2 C -0.164      
3 C -0.164      


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 2.403 2.403
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 4.546 0.000 0.000
y 0.000 6.633 0.000
z 0.000 0.000 7.537


<r2> (average value of r2) Å2
<r2> 40.026
(<r2>)1/2 6.327