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(T)/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(T)/6-311G*
 hartrees
Energy at 0K-5183.547615
Energy at 298.15K 
HF Energy-5183.140090
Nuclear repulsion energy335.582678
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)/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3206 3086        
A' 624 601        
A' 443 427        
A' 187 180        
A" 1225 1179        
A" 779 750        

Unscaled Zero Point Vibrational Energy (zpe) 3232.0 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 3111.1 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)/6-311G*
ABC
1.27116 0.04042 0.03921

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.006 0.833 0.000
H2 -0.480 1.803 0.000
Br3 0.006 -0.097 1.625
Br4 0.006 -0.097 -1.625

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.08541.87261.8726
H21.08542.54762.5476
Br31.87262.54763.2504
Br41.87262.54763.2504

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 116.368 H2 C1 Br4 116.368
Br3 C1 Br4 120.425
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability