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

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A1
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-5217.228046
Energy at 298.15K-5217.235708
HF Energy-5216.646680
Nuclear repulsion energy430.200977
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 MP3=FULL/6-31G**
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 3344 3344 1.01      
2 A1 1701 1701 23.93      
3 A1 1222 1222 3.08      
4 A1 595 595 8.87      
5 A1 119 119 0.06      
6 A2 929 929 0.00      
7 A2 380 380 0.00      
8 B1 722 722 55.63      
9 B2 3322 3322 12.45      
10 B2 1337 1337 40.94      
11 B2 779 779 45.55      
12 B2 478 478 2.80      

Unscaled Zero Point Vibrational Energy (zpe) 7463.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7463.3 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 MP3=FULL/6-31G**
ABC
0.27977 0.03445 0.03067

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.664 1.269
C2 0.000 -0.664 1.269
Br3 0.000 1.736 -0.280
Br4 0.000 -1.736 -0.280
H5 0.000 1.219 2.191
H6 0.000 -1.219 2.191

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6
C11.32781.88432.85691.07632.0968
C21.32782.85691.88432.09681.0763
Br31.88432.85693.47252.52473.8527
Br42.85691.88433.47253.85272.5247
H51.07632.09682.52473.85272.4388
H62.09681.07633.85272.52472.4388

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 124.687 C1 C2 H6 121.074
C2 C1 Br3 124.687 C2 C1 H5 121.074
Br3 C1 H5 114.239 Br4 C2 H6 114.239
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability