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

using model chemistry: PBE1PBE/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 PBE1PBE/TZVP
 hartrees
Energy at 0K-365.324190
Energy at 298.15K 
HF Energy-365.324190
Nuclear repulsion energy63.135004
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 PBE1PBE/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 1849 1774 24.64 31.28 0.11 0.19
2 A1 810 777 165.74 39.54 0.25 0.40
3 B2 120 116 94.52 11.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1389.7 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 1333.6 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 PBE1PBE/TZVP
ABC
1.75992 0.43167 0.34665

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.802
C2 0.000 0.632 -0.936
C3 0.000 -0.632 -0.936

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.84991.8499
C21.84991.2635
C31.84991.2635

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 39.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.343      
2 C -0.171      
3 C -0.171      


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 2.493 2.493
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.768 0.000 0.000
y 0.000 -26.379 0.000
z 0.000 0.000 -25.540
Traceless
 xyz
x 3.192 0.000 0.000
y 0.000 -2.226 0.000
z 0.000 0.000 -0.966
Polar
3z2-r2-1.933
x2-y23.612
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.541 0.000 0.000
y 0.000 6.570 0.000
z 0.000 0.000 7.441


<r2> (average value of r2) Å2
<r2> 39.872
(<r2>)1/2 6.314