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

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-5184.464465
Energy at 298.15K 
HF Energy-5183.157901
Nuclear repulsion energy339.727696
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/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3290 3290 1.69      
A' 642 642 5.26      
A' 419 419 21.52      
A' 192 192 0.11      
A" 1228 1228 61.88      
A" 826 826 91.26      

Unscaled Zero Point Vibrational Energy (zpe) 3298.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3298.4 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/6-311+G(3df,2p)
ABC
1.30096 0.04143 0.04018

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.006 0.822 0.000
H2 -0.439 1.800 0.000
Br3 0.006 -0.096 1.605
Br4 0.006 -0.096 -1.605

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.07471.84921.8492
H21.07472.52402.5240
Br31.84922.52403.2105
Br41.84922.52403.2105

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 116.864 H2 C1 Br4 116.864
Br3 C1 Br4 120.470
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability