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: mPW1PW91/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-365.511615
Energy at 298.15K 
HF Energy-365.511615
Nuclear repulsion energy62.689074
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 mPW1PW91/aug-cc-pVDZ
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 1836 1759 29.36 37.53 0.04 0.08
2 A1 794 761 158.64 42.55 0.16 0.28
3 B2 72i 69i 95.02 10.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1278.7 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 1225.4 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 mPW1PW91/aug-cc-pVDZ
ABC
1.72493 0.42682 0.34216

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.807
C2 0.000 0.638 -0.942
C3 0.000 -0.638 -0.942

Atom - Atom Distances (Å)
  Si1 C2 C3
Si11.86131.8613
C21.86131.2763
C31.86131.2763

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 40.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.518      
2 C -0.259      
3 C -0.259      


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 2.488 2.488
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.097 0.000 0.000
y 0.000 -26.346 0.000
z 0.000 0.000 -25.467
Traceless
 xyz
x 2.810 0.000 0.000
y 0.000 -2.064 0.000
z 0.000 0.000 -0.745
Polar
3z2-r2-1.491
x2-y23.249
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.417 0.000 0.000
y 0.000 6.874 0.000
z 0.000 0.000 7.865


<r2> (average value of r2) Å2
<r2> 40.237
(<r2>)1/2 6.343