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

using model chemistry: MP4/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/Def2TZVPP
 hartrees
Energy at 0K-5183.982643
Energy at 298.15K 
HF Energy-5183.241963
Nuclear repulsion energy338.738477
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 MP4/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3234 3234        
A' 639 639        
A' 436 436        
A' 187 187        
A" 1196 1196        
A" 802 802        

Unscaled Zero Point Vibrational Energy (zpe) 3247.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3247.2 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 MP4/Def2TZVPP
ABC
1.28115 0.04124 0.03999

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.006 0.830 0.000
H2 -0.471 1.797 0.000
Br3 0.006 -0.097 1.609
Br4 0.006 -0.097 -1.609

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.07891.85671.8567
H21.07892.53072.5307
Br31.85672.53073.2177
Br41.85672.53073.2177

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 116.588 H2 C1 Br4 116.588
Br3 C1 Br4 120.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability