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

using model chemistry: CCSD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-5178.573754
Energy at 298.15K 
HF Energy-5178.202983
Nuclear repulsion energy336.742008
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3297 3078 0.95      
A' 629 587 10.09      
A' 478 446 18.40      
A' 186 174 0.08      
A" 1232 1150 66.49      
A" 773 722 107.91      

Unscaled Zero Point Vibrational Energy (zpe) 3296.9 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 3078.7 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/6-31+G**
ABC
1.24440 0.04085 0.03959

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.846 0.000
H2 -0.509 1.794 0.000
Br3 0.007 -0.098 1.617
Br4 0.007 -0.098 -1.617

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.07901.87211.8721
H21.07902.54142.5414
Br31.87212.54143.2331
Br41.87212.54143.2331

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 116.297 H2 C1 Br4 116.297
Br3 C1 Br4 119.422
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability