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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-5178.568965
Energy at 298.15K 
HF Energy-5178.203004
Nuclear repulsion energy337.064175
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3306 3115 1.04      
A' 636 599 11.25      
A' 487 459 16.60      
A' 188 177 0.07      
A" 1241 1169 69.33      
A" 781 736 105.57      

Unscaled Zero Point Vibrational Energy (zpe) 3319.3 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3127.7 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 CCD/6-31+G**
ABC
1.24665 0.04093 0.03967

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.845 0.000
H2 -0.512 1.791 0.000
Br3 0.007 -0.098 1.615
Br4 0.007 -0.098 -1.615

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.07861.87031.8703
H21.07862.53892.5389
Br31.87032.53893.2299
Br41.87032.53893.2299

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 116.250 H2 C1 Br4 116.250
Br3 C1 Br4 119.418
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability