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All results from a given calculation for CBr4 (Carbon tetrabromide)

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-10318.076182
Energy at 298.15K 
HF Energy-10317.448966
Nuclear repulsion energy1454.144688
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 CCD/6-31+G**
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 283 267 0.00      
2 E 137 129 0.00      
2 E 137 129 0.00      
3 T2 710 669 66.74      
3 T2 710 669 66.74      
3 T2 710 669 66.74      
4 T2 191 180 0.01      
4 T2 191 180 0.01      
4 T2 191 180 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1630.2 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1536.2 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 CCD/6-31+G**
ABC
0.02120 0.02120 0.02120

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.122 1.122 1.122
Br3 -1.122 -1.122 1.122
Br4 -1.122 1.122 -1.122
Br5 1.122 -1.122 -1.122

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.94361.94361.94361.9436
Br21.94363.17393.17393.1739
Br31.94363.17393.17393.1739
Br41.94363.17393.17393.1739
Br51.94363.17393.17393.1739

picture of Carbon tetrabromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Br3 109.471 Br2 C1 Br4 109.471
Br2 C1 Br5 109.471 Br3 C1 Br4 109.471
Br3 C1 Br5 109.471 Br4 C1 Br5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability