return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-10323.796816
Energy at 298.15K 
HF Energy-10323.428219
Nuclear repulsion energy1473.631072
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 B2PLYP=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 285 285 0.00 13.21 0.00 0.00
2 E 132 132 0.00 1.81 0.75 0.86
2 E 132 132 0.00 1.81 0.75 0.86
3 T2 696 696 82.08 3.81 0.75 0.86
3 T2 696 696 82.08 3.81 0.75 0.86
3 T2 696 696 82.08 3.81 0.75 0.86
4 T2 194 194 0.05 2.23 0.75 0.86
4 T2 194 194 0.05 2.23 0.75 0.86
4 T2 194 194 0.05 2.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1610.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1610.0 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 B2PLYP=FULL/6-31G(2df,p)
ABC
0.02178 0.02178 0.02178

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=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 1.107 1.107 1.107
Br3 -1.107 -1.107 1.107
Br4 -1.107 1.107 -1.107
Br5 1.107 -1.107 -1.107

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.91791.91791.91791.9179
Br21.91793.13193.13193.1319
Br31.91793.13193.13193.1319
Br41.91793.13193.13193.1319
Br51.91793.13193.13193.1319

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