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

using model chemistry: ROHF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at ROHF/6-31+G**
 hartrees
Energy at 0K-10317.449430
Energy at 298.15K 
HF Energy-10317.449430
Nuclear repulsion energy1466.085517
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/6-31+G**
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 298 255 0.00      
2 E 146 125 0.00      
2 E 146 125 0.00      
3 T2 771 660 74.95      
3 T2 771 660 74.95      
3 T2 771 660 74.95      
4 T2 203 173 0.00      
4 T2 203 173 0.00      
4 T2 203 173 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1755.2 cm-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 1502.3 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/6-31+G**
ABC
0.02155 0.02155 0.02155

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-31+G**

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.113 1.113 1.113
Br3 -1.113 -1.113 1.113
Br4 -1.113 1.113 -1.113
Br5 1.113 -1.113 -1.113

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.92781.92781.92781.9278
Br21.92783.14813.14813.1481
Br31.92783.14813.14813.1481
Br41.92783.14813.14813.1481
Br51.92783.14813.14813.1481

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 ROHF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.180      
2 Br 0.045      
3 Br 0.045      
4 Br 0.045      
5 Br 0.045      


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 -78.156 0.002 -0.000
y 0.002 -78.156 -0.000
z -0.000 -0.000 -78.159
Traceless
 xyz
x 0.001 0.002 -0.000
y 0.002 0.001 -0.000
z -0.000 -0.000 -0.003
Polar
3z2-r2-0.006
x2-y20.000
xy0.002
xz-0.000
yz-0.000


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> 569.107
(<r2>)1/2 23.856