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: ROMP2/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at ROMP2/aug-cc-pVDZ
 hartrees
Energy at 0K-7755.514322
Energy at 298.15K 
HF Energy-7754.964914
Nuclear repulsion energy784.799245
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 ROMP2/aug-cc-pVDZ
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 369 369        
2 A1 251 251        
3 E 783 783        
3 E 783 783        
4 E 165 165        
4 E 165 165        

Unscaled Zero Point Vibrational Energy (zpe) 1257.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1257.5 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 ROMP2/aug-cc-pVDZ
ABC
0.04156 0.04156 0.02085

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.335
Br2 0.000 1.848 -0.019
Br3 1.600 -0.924 -0.019
Br4 -1.600 -0.924 -0.019

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.88151.88151.8815
Br21.88153.20073.2007
Br31.88153.20073.2007
Br41.88153.20073.2007

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 116.548 Br2 C1 Br4 116.548
Br3 C1 Br4 116.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.290      
2 Br 0.430      
3 Br 0.430      
4 Br 0.430      


Electric dipole moments


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> 396.747
(<r2>)1/2 19.919