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

using model chemistry: B3LYP/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-90.695385
Energy at 298.15K 
HF Energy-90.695385
Nuclear repulsion energy90.808495
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 B3LYP/LANL2DZ
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 242 232 0.00      
2 E 120 116 0.00      
2 E 120 116 0.00      
3 T2 585 562 138.93      
3 T2 585 562 138.93      
3 T2 585 562 138.93      
4 T2 177 170 0.44      
4 T2 177 170 0.44      
4 T2 177 170 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 1383.9 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1330.2 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 B3LYP/LANL2DZ
ABC
0.01947 0.01947 0.01947

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.171 1.171 1.171
Br3 -1.171 -1.171 1.171
Br4 -1.171 1.171 -1.171
Br5 1.171 -1.171 -1.171

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C12.02822.02822.02822.0282
Br22.02823.31203.31203.3120
Br32.02823.31203.31203.3120
Br42.02823.31203.31203.3120
Br52.02823.31203.31203.3120

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 B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.518      
2 Br 0.129      
3 Br 0.129      
4 Br 0.129      
5 Br 0.129      


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 -65.511 0.000 0.000
y 0.000 -65.511 0.000
z 0.000 0.000 -65.511
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 9.567 0.000 0.000
y 0.000 9.567 0.000
z 0.000 0.000 9.567


<r2> (average value of r2) Å2
<r2> 156.092
(<r2>)1/2 12.494