return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBE1PBE/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 PBE1PBE/6-31+G**
 hartrees
Energy at 0K-10323.606226
Energy at 298.15K 
HF Energy-10323.606226
Nuclear repulsion energy1466.397177
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 PBE1PBE/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 286 274 0.00 13.88 0.00 0.00
2 E 135 129 0.00 1.76 0.75 0.86
2 E 135 129 0.00 1.76 0.75 0.86
3 T2 691 660 104.34 6.66 0.75 0.86
3 T2 691 660 104.34 6.66 0.75 0.86
3 T2 691 660 104.34 6.66 0.75 0.86
4 T2 189 181 0.05 2.62 0.75 0.86
4 T2 189 181 0.05 2.62 0.75 0.86
4 T2 189 181 0.05 2.62 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1597.5 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 1526.1 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 PBE1PBE/6-31+G**
ABC
0.02156 0.02156 0.02156

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/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
C11.92741.92741.92741.9274
Br21.92743.14743.14743.1474
Br31.92743.14743.14743.1474
Br41.92743.14743.14743.1474
Br51.92743.14743.14743.1474

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 PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.371      
2 Br 0.093      
3 Br 0.093      
4 Br 0.093      
5 Br 0.093      


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 -77.074 0.000 0.000
y 0.000 -77.074 0.000
z 0.000 0.000 -77.074
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 13.040 0.000 0.000
y 0.000 13.040 0.000
z 0.000 0.000 13.040


<r2> (average value of r2) Å2
<r2> 568.209
(<r2>)1/2 23.837