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

using model chemistry: QCISD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at QCISD/TZVP
 hartrees
Energy at 0K-10328.522608
Energy at 298.15K 
HF Energy-10327.470862
Nuclear repulsion energy1449.446793
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 QCISD/TZVP
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 271 259 0.00      
2 E 127 121 0.00      
2 E 127 121 0.00      
3 T2 700 669 81.39      
3 T2 700 669 81.39      
3 T2 700 669 81.39      
4 T2 188 179 0.04      
4 T2 188 179 0.04      
4 T2 188 179 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 1593.7 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 1522.5 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 QCISD/TZVP
ABC
0.02107 0.02107 0.02107

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.126 1.126 1.126
Br3 -1.126 -1.126 1.126
Br4 -1.126 1.126 -1.126
Br5 1.126 -1.126 -1.126

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.94991.94991.94991.9499
Br21.94993.18423.18423.1842
Br31.94993.18423.18423.1842
Br41.94993.18423.18423.1842
Br51.94993.18423.18423.1842

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