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

using model chemistry: MP3=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-5158.451458
Energy at 298.15K 
HF Energy-5158.282250
Nuclear repulsion energy325.282940
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/3-21G
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 1.30      
A' 575 575 14.10      
A' 369 369 42.68      
A' 177 177 0.05      
A" 1204 1204 80.23      
A" 771 771 84.49      

Unscaled Zero Point Vibrational Energy (zpe) 3193.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3193.0 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/3-21G
ABC
1.23819 0.03778 0.03668

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.005 0.845 0.000
H2 -0.412 1.840 0.000
Br3 0.005 -0.099 1.681
Br4 0.005 -0.099 -1.681

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.07951.92781.9278
H21.07952.60002.6000
Br31.92782.60003.3622
Br41.92782.60003.3622

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 116.827 H2 C1 Br4 116.827
Br3 C1 Br4 121.393
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability