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

using model chemistry: CCSD/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/cc-pVDZ
 hartrees
Energy at 0K-7755.490413
Energy at 298.15K 
HF Energy-7754.959006
Nuclear repulsion energy778.803516
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/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 336 319 0.84      
2 A1 239 226 0.74      
3 E 796 754 115.72      
3 E 796 754 115.72      
4 E 162 154 0.01      
4 E 162 154 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1245.6 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 1180.0 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/cc-pVDZ
ABC
0.04088 0.04088 0.02050

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.295
Br2 0.000 1.864 -0.017
Br3 1.614 -0.932 -0.017
Br4 -1.614 -0.932 -0.017

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.88981.88981.8898
Br21.88983.22833.2283
Br31.88983.22833.2283
Br41.88983.22833.2283

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 117.326 Br2 C1 Br4 117.326
Br3 C1 Br4 117.326
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability