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All results from a given calculation for CBr4 (Carbon tetrabromide)

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-10314.189167
Energy at 298.15K 
HF Energy-10314.189167
Nuclear repulsion energy1489.949607
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 LSDA/6-31G(2df,p)
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 294 289 0.00      
2 E 128 126 0.00      
2 E 128 126 0.00      
3 T2 696 685 100.95      
3 T2 696 685 100.95      
3 T2 696 685 100.95      
4 T2 191 188 0.05      
4 T2 191 188 0.05      
4 T2 191 188 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 1605.5 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 1579.8 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 LSDA/6-31G(2df,p)
ABC
0.02226 0.02226 0.02226

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.095 1.095 1.095
Br3 -1.095 -1.095 1.095
Br4 -1.095 1.095 -1.095
Br5 1.095 -1.095 -1.095

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.89691.89691.89691.8969
Br21.89693.09763.09763.0976
Br31.89693.09763.09763.0976
Br41.89693.09763.09763.0976
Br51.89693.09763.09763.0976

picture of Carbon tetrabromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Br3 109.471 Br2 C1 Br4 109.471
Br2 C1 Br5 109.471 Br3 C1 Br4 109.471
Br3 C1 Br5 109.471 Br4 C1 Br5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.509      
2 Br 0.127      
3 Br 0.127      
4 Br 0.127      
5 Br 0.127      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -75.534 0.000 0.000
y 0.000 -75.534 0.000
z 0.000 0.000 -75.534
Traceless
 xyz
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000
Polar
3z2-r20.000
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 13.046 0.000 0.000
y 0.000 13.046 0.000
z 0.000 0.000 13.046


<r2> (average value of r2) Å2
<r2> 550.935
(<r2>)1/2 23.472