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

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-5183.490117
Energy at 298.15K 
HF Energy-5183.140174
Nuclear repulsion energy337.185727
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 CISD/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' 3300 3054 0.84      
A' 641 593 8.73      
A' 457 423 27.71      
A' 193 178 0.13      
A" 1263 1169 67.73      
A" 815 755 103.71      

Unscaled Zero Point Vibrational Energy (zpe) 3334.5 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3085.5 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 CISD/6-311G*
ABC
1.28740 0.04079 0.03957

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.006 0.827 0.000
H2 -0.465 1.797 0.000
Br3 0.006 -0.097 1.618
Br4 0.006 -0.097 -1.618

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.07801.86321.8632
H21.07802.53482.5348
Br31.86322.53483.2357
Br41.86322.53483.2357

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 116.488 H2 C1 Br4 116.488
Br3 C1 Br4 120.533
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability