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: B3LYP/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-79.858736
Energy at 298.15K 
HF Energy-79.858736
Nuclear repulsion energy27.998058
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 B3LYP/LANL2DZ
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 1728 1661 30.44 37.19 0.18 0.30
2 A1 730 702 113.16 44.82 0.28 0.44
3 B2 346i 333i 97.36 11.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1056.0 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1015.0 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 B3LYP/LANL2DZ
ABC
1.66851 0.40566 0.32632

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.828
C2 0.000 0.649 -0.966
C3 0.000 -0.649 -0.966

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.90731.9073
C21.90731.2977
C31.90731.2977

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 39.775
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.542      
2 C -0.271      
3 C -0.271      


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 2.607 2.607
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.679 0.000 0.000
y 0.000 -25.837 0.000
z 0.000 0.000 -25.438
Traceless
 xyz
x 3.959 0.000 0.000
y 0.000 -2.279 0.000
z 0.000 0.000 -1.680
Polar
3z2-r2-3.361
x2-y24.159
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.793 0.000 0.000
y 0.000 6.508 0.000
z 0.000 0.000 7.407


<r2> (average value of r2) Å2
<r2> 34.174
(<r2>)1/2 5.846