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

using model chemistry: CCSD(T)/6-31G**

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)/6-31G**
 hartrees
Energy at 0K-7747.966336
Energy at 298.15K 
HF Energy-7747.469237
Nuclear repulsion energy779.550230
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)/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
1 A1 358 340        
2 A1 239 226        
3 E 754 715        
3 E 754 715        
4 E 163 155        
4 E 163 155        

Unscaled Zero Point Vibrational Energy (zpe) 1215.4 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 1152.8 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)/6-31G**
ABC
0.04102 0.04102 0.02059

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.352
Br2 0.000 1.860 -0.020
Br3 1.610 -0.930 -0.020
Br4 -1.610 -0.930 -0.020

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.89651.89651.8965
Br21.89653.22103.2210
Br31.89653.22103.2210
Br41.89653.22103.2210

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 116.250 Br2 C1 Br4 116.250
Br3 C1 Br4 116.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability