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

using model chemistry: ROMP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/3-21G
 hartrees
Energy at 0K-5159.051916
Energy at 298.15K 
HF Energy-5158.715174
Nuclear repulsion energy335.958022
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 ROMP2/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3245 3245        
A' 663 663        
A' 510 510        
A' 186 186        
A" 1256 1256        
A" 787 787        

Unscaled Zero Point Vibrational Energy (zpe) 3322.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3322.8 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 ROMP2/3-21G
ABC
1.20130 0.04083 0.03953

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.864 0.000
H2 -0.532 1.804 0.000
Br3 0.007 -0.100 1.617
Br4 0.007 -0.100 -1.617

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.08351.88241.8824
H21.08352.55542.5554
Br31.88242.55543.2337
Br41.88242.55543.2337

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 116.380 H2 C1 Br4 116.380
Br3 C1 Br4 118.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.245      
2 H 0.278      
3 Br -0.016      
4 Br -0.016      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 217.702
(<r2>)1/2 14.755