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 CBr3 (tribromomethyl radical)

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at G4
 hartrees
Energy at 0K-29829.496882
Energy at 298.15K-29829.490728
HF Energy-7759.653079
Nuclear repulsion energy781.368994
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/6-31G(2df,p)
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 306 295 0.37 15.46 0.06 0.11
2 A1 229 221 0.99 0.06 0.22 0.36
3 E 794 767 119.90 0.55 0.75 0.86
3 E 794 767 119.90 0.55 0.75 0.86
4 E 163 158 0.01 2.18 0.75 0.86
4 E 163 158 0.01 2.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1224.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1182.1 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 B3LYP/6-31G(2df,p)
ABC
0.04205 0.04205 0.02107

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.266
Br2 0.000 1.838 -0.015
Br3 1.592 -0.919 -0.015
Br4 -1.592 -0.919 -0.015

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.85941.85941.8594
Br21.85943.18373.1837
Br31.85943.18373.1837
Br41.85943.18373.1837

picture of tribromomethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Br3 117.258 Br2 C1 Br4 117.258
Br3 C1 Br4 117.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.386      
2 Br 0.129      
3 Br 0.129      
4 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 -0.173 0.173
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 391.553
(<r2>)1/2 19.788