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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-7747.242409
Energy at 298.15K 
HF Energy-7747.054462
Nuclear repulsion energy764.517687
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 CID/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 275 257 0.22      
2 A1 214 200 1.48      
3 E 768 718 101.81      
3 E 768 718 101.81      
4 E 156 146 0.18      
4 E 156 146 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 1168.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1092.4 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 CID/6-31G
ABC
0.03935 0.03935 0.01971

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.250
Br2 0.000 1.901 -0.014
Br3 1.646 -0.950 -0.014
Br4 -1.646 -0.950 -0.014

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.91881.91881.9188
Br21.91883.29183.2918
Br31.91883.29183.2918
Br41.91883.29183.2918

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 118.141 Br2 C1 Br4 118.141
Br3 C1 Br4 118.141
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability