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: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-5178.526518
Energy at 298.15K 
HF Energy-5178.170496
Nuclear repulsion energy336.642928
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3297 3094 1.32      
A' 642 603 13.87      
A' 504 473 16.06      
A' 192 180 0.04      
A" 1230 1154 60.95      
A" 772 724 105.25      

Unscaled Zero Point Vibrational Energy (zpe) 3318.4 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3114.7 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 MP3/6-31G*
ABC
1.21796 0.04095 0.03965

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.858 0.000
H2 -0.534 1.795 0.000
Br3 0.007 -0.099 1.615
Br4 0.007 -0.099 -1.615

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.08201.87681.8768
H21.08202.54682.5468
Br31.87682.54683.2293
Br41.87682.54683.2293

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 116.198 H2 C1 Br4 116.198
Br3 C1 Br4 118.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability