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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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=FULLultrafine/3-21G
 hartrees
Energy at 0K-10283.107906
Energy at 298.15K 
HF Energy-10283.016793
Nuclear repulsion energy1413.653111
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=FULLultrafine/3-21G
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 251 251 0.00 16.04 0.00 0.00
2 E 124 124 0.00 4.89 0.75 0.86
2 E 124 124 0.00 4.89 0.75 0.86
3 T2 662 662 109.28 4.27 0.75 0.86
3 T2 662 662 109.28 4.27 0.75 0.86
3 T2 662 662 109.28 4.27 0.75 0.86
4 T2 183 183 0.01 6.35 0.75 0.86
4 T2 183 183 0.01 6.35 0.75 0.86
4 T2 183 183 0.01 6.34 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1516.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1516.7 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=FULLultrafine/3-21G
ABC
0.02004 0.02004 0.02004

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Br2 1.154 1.154 1.154
Br3 -1.154 -1.154 1.154
Br4 -1.154 1.154 -1.154
Br5 1.154 -1.154 -1.154

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4 Br5
C11.99931.99931.99931.9993
Br21.99933.26483.26483.2648
Br31.99933.26483.26483.2648
Br41.99933.26483.26483.2648
Br51.99933.26483.26483.2648

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