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

using model chemistry: QCISD(T)=FULL/cc-pVDZ

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(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-10328.105310
Energy at 298.15K 
HF Energy-10327.356456
Nuclear repulsion energy1442.285815
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(T)=FULL/cc-pVDZ
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 269 258        
2 E 128 123        
2 E 128 123        
3 T2 679 652        
3 T2 679 652        
3 T2 679 652        
4 T2 186 179        
4 T2 186 179        
4 T2 186 179        

Unscaled Zero Point Vibrational Energy (zpe) 1561.5 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1497.5 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(T)=FULL/cc-pVDZ
ABC
0.02086 0.02086 0.02086

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.131 1.131 1.131
Br3 -1.131 -1.131 1.131
Br4 -1.131 1.131 -1.131
Br5 1.131 -1.131 -1.131

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.95961.95961.95961.9596
Br21.95963.20003.20003.2000
Br31.95963.20003.20003.2000
Br41.95963.20003.20003.2000
Br51.95963.20003.20003.2000

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