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: B97D3/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B97D3/3-21G
 hartrees
Energy at 0K-10290.253387
Energy at 298.15K 
HF Energy-10290.253387
Nuclear repulsion energy1407.615502
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 B97D3/3-21G
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 242 238 0.00 17.78 0.00 0.00
2 E 120 118 0.00 5.34 0.75 0.86
2 E 120 118 0.00 5.34 0.75 0.86
3 T2 611 601 170.50 1.30 0.75 0.86
3 T2 611 601 170.50 1.30 0.75 0.86
3 T2 611 601 170.50 1.30 0.75 0.86
4 T2 178 175 0.28 7.29 0.75 0.86
4 T2 178 175 0.28 7.29 0.75 0.86
4 T2 178 175 0.28 7.29 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1424.2 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 1400.0 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 B97D3/3-21G
ABC
0.01987 0.01987 0.01987

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.159 1.159 1.159
Br3 -1.159 -1.159 1.159
Br4 -1.159 1.159 -1.159
Br5 1.159 -1.159 -1.159

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C12.00792.00792.00792.0079
Br22.00793.27883.27883.2788
Br32.00793.27883.27883.2788
Br42.00793.27883.27883.2788
Br52.00793.27883.27883.2788

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 B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.831      
2 Br 0.208      
3 Br 0.208      
4 Br 0.208      
5 Br 0.208      


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 -75.777 0.000 0.000
y 0.000 -75.777 0.000
z 0.000 0.000 -75.777
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 9.389 0.000 0.000
y 0.000 9.389 0.000
z 0.000 0.000 9.389


<r2> (average value of r2) Å2
<r2> 611.742
(<r2>)1/2 24.733