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 CHBr2 (dibromomethyl radical)

using model chemistry: CCSD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD/6-311G**
 hartrees
Energy at 0K-5183.542675
Energy at 298.15K 
HF Energy-5183.142184
Nuclear repulsion energy336.307641
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 CCSD/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
A' 3253 3253 0.79      
A' 627 627 6.86      
A' 436 436 27.41      
A' 189 189 0.14      
A" 1232 1232 67.07      
A" 797 797 102.17      

Unscaled Zero Point Vibrational Energy (zpe) 3267.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3267.0 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 CCSD/6-311G**
ABC
1.28346 0.04056 0.03935

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.006 0.828 0.000
H2 -0.462 1.804 0.000
Br3 0.006 -0.097 1.622
Br4 0.006 -0.097 -1.622

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.08211.86751.8675
H21.08212.54232.5423
Br31.86752.54233.2446
Br41.86752.54233.2446

picture of dibromomethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 116.525 H2 C1 Br4 116.525
Br3 C1 Br4 120.622
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability