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=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-5184.245417
Energy at 298.15K 
HF Energy-5183.140155
Nuclear repulsion energy337.006394
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=FULL/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3273 3273 0.73      
A' 638 638 9.44      
A' 454 454 28.84      
A' 192 192 0.11      
A" 1251 1251 62.48      
A" 807 807 104.56      

Unscaled Zero Point Vibrational Energy (zpe) 3307.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3307.3 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=FULL/6-311G*
ABC
1.28543 0.04075 0.03953

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.006 0.828 0.000
H2 -0.469 1.798 0.000
Br3 0.006 -0.097 1.619
Br4 0.006 -0.097 -1.619

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.08041.86411.8641
H21.08042.53712.5371
Br31.86412.53713.2373
Br41.86412.53713.2373

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 116.459 H2 C1 Br4 116.459
Br3 C1 Br4 120.528
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability