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

using model chemistry: MP4=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-10329.036169
Energy at 298.15K 
HF Energy-10327.678534
Nuclear repulsion energy1459.313842
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 MP4=FULL/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 T2 685 660        
2 T2 685 660        
2 T2 685 660        
3 T2 273 263        
3 T2 186 179        
3 T2 186 179        
4 T2 186 179        
4 T2 128 123        
4 T2 128 123        

Unscaled Zero Point Vibrational Energy (zpe) 1570.1 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 1511.8 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 MP4=FULL/cc-pVTZ
ABC
0.02136 0.02136 0.02136

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.118 1.118 1.118
Br3 -1.118 -1.118 1.118
Br4 -1.118 1.118 -1.118
Br5 1.118 -1.118 -1.118

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.93671.93671.93671.9367
Br21.93673.16263.16263.1626
Br31.93673.16263.16263.1626
Br41.93673.16263.16263.1626
Br51.93673.16263.16263.1626

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