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

using model chemistry: TPSSh/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 TPSSh/6-311G*
 hartrees
Energy at 0K-10334.205568
Energy at 298.15K 
HF Energy-10334.205568
Nuclear repulsion energy1444.732498
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 TPSSh/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 263 253 0.00 15.03 0.00 0.00
2 E 122 117 0.00 3.37 0.75 0.86
2 E 122 117 0.00 3.37 0.75 0.86
3 T2 637 614 139.57 3.83 0.75 0.86
3 T2 637 614 139.57 3.83 0.75 0.86
3 T2 637 614 139.57 3.83 0.75 0.86
4 T2 179 172 0.33 4.84 0.75 0.86
4 T2 179 172 0.33 4.84 0.75 0.86
4 T2 179 172 0.33 4.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1478.0 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1423.6 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 TPSSh/6-311G*
ABC
0.02093 0.02093 0.02093

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.129 1.129 1.129
Br3 -1.129 -1.129 1.129
Br4 -1.129 1.129 -1.129
Br5 1.129 -1.129 -1.129

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.95631.95631.95631.9563
Br21.95633.19463.19463.1946
Br31.95633.19463.19463.1946
Br41.95633.19463.19463.1946
Br51.95633.19463.19463.1946

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 TPSSh/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.515      
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


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.391 0.000 0.000
y 0.000 11.391 0.000
z 0.000 0.000 11.391


<r2> (average value of r2) Å2
<r2> 583.763
(<r2>)1/2 24.161