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: wB97X-D/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/Def2TZVPP
 hartrees
Energy at 0K-365.517595
Energy at 298.15K 
HF Energy-365.517595
Nuclear repulsion energy63.626272
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 wB97X-D/Def2TZVPP
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 1869 1785 24.69 32.95 0.08 0.14
2 A1 826 789 173.83 34.32 0.22 0.36
3 B2 163 155 97.84 11.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1428.7 cm-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 1364.7 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 wB97X-D/Def2TZVPP
ABC
1.77436 0.43998 0.35256

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.795
C2 0.000 0.629 -0.927
C3 0.000 -0.629 -0.927

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.83351.8335
C21.83351.2584
C31.83351.2584

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 40.138
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.304      
2 C -0.152      
3 C -0.152      


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 2.436 2.436
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.719 0.000 0.000
y 0.000 -26.090 0.000
z 0.000 0.000 -25.394
Traceless
 xyz
x 3.023 0.000 0.000
y 0.000 -2.033 0.000
z 0.000 0.000 -0.990
Polar
3z2-r2-1.980
x2-y23.371
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.944 0.000 0.000
y 0.000 6.611 0.000
z 0.000 0.000 7.413


<r2> (average value of r2) Å2
<r2> 39.363
(<r2>)1/2 6.274