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

using model chemistry: CCD/6-31G

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/6-31G
 hartrees
Energy at 0K-10317.105235
Energy at 298.15K 
HF Energy-10316.833306
Nuclear repulsion energy1416.221092
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/6-31G
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 253 243 0.00      
2 E 124 119 0.00      
2 E 124 119 0.00      
3 T2 646 619 66.57      
3 T2 646 619 66.57      
3 T2 646 619 66.57      
4 T2 181 173 0.01      
4 T2 181 173 0.01      
4 T2 181 173 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1489.1 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 1428.8 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 CCD/6-31G
ABC
0.02011 0.02011 0.02011

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.152 1.152 1.152
Br3 -1.152 -1.152 1.152
Br4 -1.152 1.152 -1.152
Br5 1.152 -1.152 -1.152

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.99571.99571.99571.9957
Br21.99573.25893.25893.2589
Br31.99573.25893.25893.2589
Br41.99573.25893.25893.2589
Br51.99573.25893.25893.2589

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