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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-10319.257448
Energy at 298.15K 
HF Energy-10318.100728
Nuclear repulsion energy1487.657377
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=FULL/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 299 282 0.00      
2 E 140 132 0.00      
2 E 140 132 0.00      
3 T2 759 715 56.37      
3 T2 759 715 56.36      
3 T2 759 715 56.36      
4 T2 202 190 0.00      
4 T2 202 190 0.00      
4 T2 202 190 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1731.9 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1630.8 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=FULL/6-31G(2df,p)
ABC
0.02219 0.02219 0.02219

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.097 1.097 1.097
Br3 -1.097 -1.097 1.097
Br4 -1.097 1.097 -1.097
Br5 1.097 -1.097 -1.097

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.89981.89981.89981.8998
Br21.89983.10243.10243.1024
Br31.89983.10243.10243.1024
Br41.89983.10243.10243.1024
Br51.89983.10243.10243.1024

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