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

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-7748.653564
Energy at 298.15K 
HF Energy-7748.016231
Nuclear repulsion energy793.430509
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(2df,p)
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 320 302 0.25      
2 A1 217 206 0.93      
3 E 860 813 88.04      
3 E 860 813 88.04      
4 E 168 159 0.07      
4 E 168 159 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 1297.1 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 1226.4 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(2df,p)
ABC
0.04238 0.04238 0.02123

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.239
Br2 0.000 1.831 -0.014
Br3 1.586 -0.916 -0.014
Br4 -1.586 -0.916 -0.014

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.84871.84871.8487
Br21.84873.17203.1720
Br31.84873.17203.1720
Br41.84873.17203.1720

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 118.157 Br2 C1 Br4 118.157
Br3 C1 Br4 118.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability