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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-5178.055432
Energy at 298.15K 
HF Energy-5177.889215
Nuclear repulsion energy328.008820
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 CCD/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' 3270 3137 0.97      
A' 573 549 13.34      
A' 363 348 39.49      
A' 177 170 0.10      
A" 1210 1161 68.08      
A" 735 706 83.15      

Unscaled Zero Point Vibrational Energy (zpe) 3163.6 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 3035.5 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 CCD/6-31G
ABC
1.20184 0.03866 0.03748

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.005 0.859 0.000
H2 -0.405 1.863 0.000
Br3 0.005 -0.100 1.662
Br4 0.005 -0.100 -1.662

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.08511.91881.9188
H21.08512.60492.6049
Br31.91882.60493.3238
Br41.91882.60493.3238

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 117.558 H2 C1 Br4 117.558
Br3 C1 Br4 120.023
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability