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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-5178.532410
Energy at 298.15K 
HF Energy-5178.170432
Nuclear repulsion energy336.300894
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 CCSD/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' 3261 3080 1.16      
A' 628 593 10.96      
A' 480 454 19.15      
A' 190 180 0.06      
A" 1217 1150 58.87      
A" 766 723 100.78      

Unscaled Zero Point Vibrational Energy (zpe) 3271.8 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3089.6 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 CCSD/6-31G*
ABC
1.21743 0.04085 0.03957

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.857 0.000
H2 -0.519 1.805 0.000
Br3 0.007 -0.099 1.616
Br4 0.007 -0.099 -1.616

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.08431.87801.8780
H21.08432.55252.5525
Br31.87802.55253.2329
Br41.87802.55253.2329

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 116.428 H2 C1 Br4 116.428
Br3 C1 Br4 118.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability