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All results from a given calculation for CBr3 (tribromomethyl radical)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-7755.531417
Energy at 298.15K 
HF Energy-7754.958890
Nuclear repulsion energy777.999293
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(T)=FULL/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 338 325        
2 A1 241 232        
3 E 778 750        
3 E 778 750        
4 E 160 154        
4 E 160 154        

Unscaled Zero Point Vibrational Energy (zpe) 1227.5 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1182.3 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(T)=FULL/cc-pVDZ
ABC
0.04081 0.04081 0.02046

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.308
Br2 0.000 1.865 -0.018
Br3 1.615 -0.933 -0.018
Br4 -1.615 -0.933 -0.018

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.89351.89351.8935
Br21.89353.23083.2308
Br31.89353.23083.2308
Br41.89353.23083.2308

picture of tribromomethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Br3 117.108 Br2 C1 Br4 117.108
Br3 C1 Br4 117.108
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability