return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: TPSSh/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-365.574919
Energy at 298.15K 
HF Energy-365.574919
Nuclear repulsion energy63.131377
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/daug-cc-pVTZ
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 1799 1799 26.39 37.78 0.04 0.08
2 A1 797 797 151.78 42.42 0.17 0.28
3 B2 167 167 99.24 12.93 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1381.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1381.5 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 TPSSh/daug-cc-pVTZ
ABC
1.74598 0.43327 0.34713

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.801
C2 0.000 0.634 -0.934
C3 0.000 -0.634 -0.934

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.84771.8477
C21.84771.2685
C31.84771.2685

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 40.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.507      
2 C -0.253      
3 C -0.253      


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 2.337 2.337
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 5.455 0.000 0.000
y 0.000 6.891 0.000
z 0.000 0.000 7.821


<r2> (average value of r2) Å2
<r2> 39.812
(<r2>)1/2 6.310