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

using model chemistry: B3LYP/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 B3LYP/cc-pVTZ
 hartrees
Energy at 0K-10335.000005
Energy at 298.15K 
HF Energy-10335.000005
Nuclear repulsion energy1444.114878
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 B3LYP/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 262 253 0.00      
2 E 123 119 0.00      
2 E 123 119 0.00      
3 T2 630 609 109.96      
3 T2 630 609 109.96      
3 T2 630 609 109.96      
4 T2 181 175 0.31      
4 T2 181 175 0.31      
4 T2 181 175 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 1470.6 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 1421.4 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 B3LYP/cc-pVTZ
ABC
0.02091 0.02091 0.02091

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ

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
C11.95711.95711.95711.9571
Br21.95713.19603.19603.1960
Br31.95713.19603.19603.1960
Br41.95713.19603.19603.1960
Br51.95713.19603.19603.1960

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 B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.181      
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 -77.208 0.000 0.000
y 0.000 -77.208 0.000
z 0.000 0.000 -77.208
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 12.969 0.000 0.000
y 0.000 12.969 0.000
z 0.000 0.000 12.969


<r2> (average value of r2) Å2
<r2> 584.466
(<r2>)1/2 24.176