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All results from a given calculation for SiC (silicon monocarbide)

using model chemistry: ROHF/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at ROHF/TZVP
 hartrees
Energy at 0K-326.610869
Energy at 298.15K-326.609152
HF Energy-326.610869
Nuclear repulsion energy26.361381
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 ROHF/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 Σ 1097 1097 59.11      

Unscaled Zero Point Vibrational Energy (zpe) 548.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 548.4 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 ROHF/TZVP
B
0.70599

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.506
C2 0.000 0.000 -1.180

Atom - Atom Distances (Å)
  Si1 C2
Si11.6862
C21.6862

picture of silicon monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.310      
2 C -0.310      


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 1.384 1.384
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.055 0.000 0.000
y 0.000 -20.896 0.000
z 0.000 0.000 -20.727
Traceless
 xyz
x 3.756 0.000 0.000
y 0.000 -2.005 0.000
z 0.000 0.000 -1.751
Polar
3z2-r2-3.502
x2-y23.840
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 24.156
(<r2>)1/2 4.915