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/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-5178.071922
Energy at 298.15K 
HF Energy-5177.889345
Nuclear repulsion energy328.683548
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/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3301 3301 0.87      
A' 584 584 15.67      
A' 388 388 36.86      
A' 179 179 0.07      
A" 1223 1223 69.97      
A" 741 741 90.13      

Unscaled Zero Point Vibrational Energy (zpe) 3208.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3208.1 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 MP3=FULL/6-31G
ABC
1.20567 0.03882 0.03764

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.006 0.858 0.000
H2 -0.425 1.852 0.000
Br3 0.006 -0.100 1.658
Br4 0.006 -0.100 -1.658

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.08251.91531.9153
H21.08252.59692.5969
Br31.91532.59693.3167
Br41.91532.59693.3167

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 117.329 H2 C1 Br4 117.329
Br3 C1 Br4 119.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability