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

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/6-311G**
 hartrees
Energy at 0K-5224.931385
Energy at 298.15K 
HF Energy-5224.512068
Nuclear repulsion energy425.948441
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/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 3243 3243 0.76      
2 A1 1626 1626 33.20      
3 A1 1194 1194 2.15      
4 A1 585 585 8.35      
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 3221 3221 16.26      
10 B2 1296 1296 45.28      
11 B2 765 765 70.09      
12 B2 474 474 2.64      

Unscaled Zero Point Vibrational Energy (zpe) 7237.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7237.7 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/6-311G**
ABC
0.28827 0.03309 0.02969

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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
C11.32971.88342.87411.08102.0957
C21.32972.87411.88342.09571.0810
Br31.88342.87413.54482.51883.8649
Br42.87411.88343.54483.86492.5188
H51.08102.09572.51883.86492.4240
H62.09571.08103.86492.51882.4240

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 126.018 C1 C2 H6 120.408
C2 C1 Br3 126.018 C2 C1 H5 120.408
Br3 C1 H5 113.573 Br4 C2 H6 113.573
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability