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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for (Germanium tetrabromide)

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-12372.043805
Energy at 298.15K 
HF Energy-12371.268822
Nuclear repulsion energy2067.750964
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/6-311G**
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 230 230 0.00 20.09 0.00 0.00
2 E 76 76 0.00 3.25 0.75 0.86
2 E 76 76 0.00 3.25 0.75 0.86
3 T2 328 328 64.16 3.43 0.75 0.86
3 T2 328 328 64.16 3.43 0.75 0.86
3 T2 328 328 64.16 3.43 0.75 0.86
4 T2 111 111 2.41 3.76 0.75 0.86
4 T2 111 111 2.41 3.76 0.75 0.86
4 T2 111 111 2.41 3.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 850.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 850.7 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=FULL/6-311G**
ABC
0.01516 0.01516 0.01516

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.000
Br2 1.327 1.327 1.327
Br3 -1.327 -1.327 1.327
Br4 -1.327 1.327 -1.327
Br5 1.327 -1.327 -1.327

Atom - Atom Distances (Å)
  Ge1 Br2 Br3 Br4 Br5
Ge12.29842.29842.29842.2984
Br22.29843.75333.75333.7533
Br32.29843.75333.75333.7533
Br42.29843.75333.75333.7533
Br52.29843.75333.75333.7533

picture of Germanium tetrabromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Ge1 Br3 109.471 Br2 Ge1 Br4 109.471
Br2 Ge1 Br5 109.471 Br3 Ge1 Br4 109.471
Br3 Ge1 Br5 109.471 Br4 Ge1 Br5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability