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

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 C2 1A1
Energy calculated at B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-5224.931351
Energy at 298.15K-5224.938969
HF Energy-5224.512034
Nuclear repulsion energy425.957029
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 3244 3244 0.76      
2 A1 1627 1627 33.22      
3 A1 1195 1195 2.14      
4 A1 587 587 8.32      
5 A1 109 109 0.02      
6 A2 895 895 0.00      
7 A2 379 379 0.00      
8 B1 689 689 71.12      
9 B2 3222 3222 16.21      
10 B2 1297 1297 45.42      
11 B2 767 767 70.06      
12 B2 476 476 2.48      

Unscaled Zero Point Vibrational Energy (zpe) 7242.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7242.3 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
0.28825 0.03310 0.02969

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.665 1.247
C2 0.000 -0.665 1.247
Br3 0.000 1.772 -0.276
Br4 0.000 -1.772 -0.276
H5 0.000 1.212 2.180
H6 0.000 -1.212 2.180

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6
C11.32971.88342.87411.08112.0957
C21.32972.87411.88342.09571.0811
Br31.88342.87413.54462.51883.8649
Br42.87411.88343.54463.86492.5188
H51.08112.09572.51883.86492.4242
H62.09571.08113.86492.51882.4242

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 126.016 C1 C2 H6 120.413
C2 C1 Br3 126.016 C2 C1 H5 120.413
Br3 C1 H5 113.571 Br4 C2 H6 113.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability