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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-5178.542752
Energy at 298.15K 
HF Energy-5178.170335
Nuclear repulsion energy335.755747
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' 3236 3113        
A' 628 604        
A' 488 470        
A' 189 181        
A" 1208 1162        
A" 752 723        

Unscaled Zero Point Vibrational Energy (zpe) 3249.9 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3126.7 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
1.20871 0.04074 0.03946

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 0.861 0.000
H2 -0.536 1.802 0.000
Br3 0.007 -0.100 1.619
Br4 0.007 -0.100 -1.619

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.08641.88211.8821
H21.08642.55532.5553
Br31.88212.55533.2373
Br41.88212.55533.2373

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 116.222 H2 C1 Br4 116.222
Br3 C1 Br4 118.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability