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

using model chemistry: ROHF/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-10327.678547
Energy at 298.15K 
HF Energy-10327.678547
Nuclear repulsion energy1461.353640
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/cc-pVTZ
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 292 263 0.00      
2 E 138 125 0.00      
2 E 138 125 0.00      
3 T2 770 694 75.00      
3 T2 770 694 75.00      
3 T2 770 694 75.00      
4 T2 201 181 0.01      
4 T2 201 181 0.01      
4 T2 201 181 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1740.1 cm-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 1567.8 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 ROHF/cc-pVTZ
ABC
0.02142 0.02142 0.02142

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.117 1.117 1.117
Br3 -1.117 -1.117 1.117
Br4 -1.117 1.117 -1.117
Br5 1.117 -1.117 -1.117

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.93401.93401.93401.9340
Br21.93403.15833.15833.1583
Br31.93403.15833.15833.1583
Br41.93403.15833.15833.1583
Br51.93403.15833.15833.1583

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/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.036      
2 Br 0.009      
3 Br 0.009      
4 Br 0.009      
5 Br 0.009      


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 -77.752 0.002 -0.000
y 0.002 -77.752 -0.000
z -0.000 -0.000 -77.755
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-r2-0.005
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> 572.230
(<r2>)1/2 23.921