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

using model chemistry: B2PLYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B2PLYP/6-311G**
 hartrees
Energy at 0K-10332.778291
Energy at 298.15K 
HF Energy-10332.559180
Nuclear repulsion energy1444.590919
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 B2PLYP/6-311G**
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 267 267 0.00      
2 E 127 127 0.00      
2 E 127 127 0.00      
3 T2 659 659 113.88      
3 T2 659 659 113.88      
3 T2 659 659 113.88      
4 T2 185 185 0.21      
4 T2 185 185 0.21      
4 T2 185 185 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 1526.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1526.9 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 B2PLYP/6-311G**
ABC
0.02093 0.02093 0.02093

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G**

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.130 1.130 1.130
Br3 -1.130 -1.130 1.130
Br4 -1.130 1.130 -1.130
Br5 1.130 -1.130 -1.130

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.95651.95651.95651.9565
Br21.95653.19493.19493.1949
Br31.95653.19493.19493.1949
Br41.95653.19493.19493.1949
Br51.95653.19493.19493.1949

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 B2PLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.469      
2 Br 0.117      
3 Br 0.117      
4 Br 0.117      
5 Br 0.117      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.086 0.000 0.000
y 0.000 11.086 0.000
z 0.000 0.000 11.086


<r2> (average value of r2) Å2
<r2> 584.296
(<r2>)1/2 24.172