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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-5178.488926
Energy at 298.15K 
HF Energy-5178.170567
Nuclear repulsion energy337.625858
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 CID/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' 3332 3078 1.27      
A' 644 595 11.66      
A' 496 458 17.77      
A' 195 180 0.06      
A" 1248 1153 65.65      
A" 792 731 100.45      

Unscaled Zero Point Vibrational Energy (zpe) 3352.9 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3097.1 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 CID/6-31G*
ABC
1.23159 0.04116 0.03986

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.851 0.000
H2 -0.513 1.797 0.000
Br3 0.007 -0.099 1.611
Br4 0.007 -0.099 -1.611

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.07891.86991.8699
H21.07892.54102.5410
Br31.86992.54103.2211
Br41.86992.54103.2211

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 116.433 H2 C1 Br4 116.433
Br3 C1 Br4 118.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability