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

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-10334.661991
Energy at 298.15K 
HF Energy-10334.661991
Nuclear repulsion energy1418.666074
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 BLYP/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 241 240 0.00      
2 E 117 116 0.00      
2 E 117 116 0.00      
3 T2 551 549 155.29      
3 T2 551 549 155.29      
3 T2 551 549 155.29      
4 T2 169 169 1.15      
4 T2 169 169 1.15      
4 T2 169 169 1.15      

Unscaled Zero Point Vibrational Energy (zpe) 1317.6 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 1312.4 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 BLYP/6-311G**
ABC
0.02018 0.02018 0.02018

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.150 1.150 1.150
Br3 -1.150 -1.150 1.150
Br4 -1.150 1.150 -1.150
Br5 1.150 -1.150 -1.150

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.99221.99221.99221.9922
Br21.99223.25333.25333.2533
Br31.99223.25333.25333.2533
Br41.99223.25333.25333.2533
Br51.99223.25333.25333.2533

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 BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.464      
2 Br 0.116      
3 Br 0.116      
4 Br 0.116      
5 Br 0.116      


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 -77.377 0.000 0.000
y 0.000 -77.377 0.000
z 0.000 0.000 -77.377
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 12.043 0.000 0.000
y 0.000 12.043 0.000
z 0.000 0.000 12.043


<r2> (average value of r2) Å2
<r2> 603.983
(<r2>)1/2 24.576