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All results from a given calculation for CHBrCHBr (Ethene, 1,2-dibromo-, (Z)-)

using model chemistry: CCSD=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A1
Energy calculated at CCSD=FULL/cc-pVQZ
 hartrees
Energy at 0K-5222.985961
Energy at 298.15K 
HF Energy-5221.828745
Nuclear repulsion energy431.896799
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 CCSD=FULL/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/cc-pVQZ
ABC
0.29141 0.03426 0.03066

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.660 1.240
C2 0.000 -0.660 1.240
Br3 0.000 1.741 -0.275
Br4 0.000 -1.741 -0.275
H5 0.000 1.201 2.169
H6 0.000 -1.201 2.169

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6
C11.32041.86132.83961.07482.0804
C21.32042.83961.86132.08041.0748
Br31.86132.83963.48292.50253.8252
Br42.83961.86133.48293.82522.5025
H51.07482.08042.50253.82522.4029
H62.08041.07483.82522.50252.4029

picture of Ethene, 1,2-dibromo-, (Z)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br4 125.516 C1 C2 H6 120.238
C2 C1 Br3 125.516 C2 C1 H5 120.238
Br3 C1 H5 114.247 Br4 C2 H6 114.247
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability