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

using model chemistry: ROMP2/TZVP

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/TZVP
 hartrees
Energy at 0K-5183.796145
Energy at 298.15K 
HF Energy-5183.224426
Nuclear repulsion energy338.144290
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/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3280 3280        
A' 639 639        
A' 468 468        
A' 190 190        
A" 1231 1231        
A" 785 785        

Unscaled Zero Point Vibrational Energy (zpe) 3296.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3296.6 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/TZVP
ABC
1.28126 0.04108 0.03984

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.006 0.831 0.000
H2 -0.491 1.787 0.000
Br3 0.006 -0.097 1.612
Br4 0.006 -0.097 -1.612

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.07821.85991.8599
H21.07822.52912.5291
Br31.85992.52913.2242
Br41.85992.52913.2242

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 116.261 H2 C1 Br4 116.261
Br3 C1 Br4 120.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.057      
2 H 0.160      
3 Br -0.052      
4 Br -0.052      


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> 216.650
(<r2>)1/2 14.719