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All results from a given calculation for CHBr2 (dibromomethyl radical)

using model chemistry: CCSD(T)/6-31G**

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(T)/6-31G**
 hartrees
Energy at 0K-5178.551126
Energy at 298.15K 
HF Energy-5178.172569
Nuclear repulsion energy335.917965
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(T)/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3277 3108        
A' 631 598        
A' 494 468        
A' 188 179        
A" 1212 1149        
A" 753 714        

Unscaled Zero Point Vibrational Energy (zpe) 3276.6 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 3107.9 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(T)/6-31G**
ABC
1.21425 0.04076 0.03948

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.860 0.000
H2 -0.545 1.789 0.000
Br3 0.007 -0.099 1.618
Br4 0.007 -0.099 -1.618

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.08051.88111.8811
H21.08052.54722.5472
Br31.88112.54723.2365
Br41.88112.54723.2365

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 115.996 H2 C1 Br4 115.996
Br3 C1 Br4 118.692
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability