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

using model chemistry: TPSSh/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 TPSSh/6-311G**
 hartrees
Energy at 0K-365.558361
Energy at 298.15K 
HF Energy-365.558361
Nuclear repulsion energy63.146542
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/6-311G**
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 1802 1802 21.20 29.67 0.10 0.17
2 A1 804 804 140.57 35.68 0.32 0.49
3 B2 156 156 90.78 11.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1380.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1380.4 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/6-311G**
ABC
1.73809 0.43454 0.34763

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.800
C2 0.000 0.636 -0.933
C3 0.000 -0.636 -0.933

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.84591.8459
C21.84591.2714
C31.84591.2714

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 40.290
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.507      
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 2.247 2.247
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 4.199 0.000 0.000
y 0.000 6.196 0.000
z 0.000 0.000 7.080


<r2> (average value of r2) Å2
<r2> 39.704
(<r2>)1/2 6.301