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

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-5165.410065
Energy at 298.15K-5165.417635
HF Energy-5165.262031
Nuclear repulsion energy423.413399
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 MP2=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3499 3110 0.18      
2 A1 1716 1526 11.09      
3 A1 1295 1151 0.04      
4 A1 669 595 7.63      
5 A1 108 96 0.13      
6 A2 1007 895 0.00      
7 A2 397 353 0.00      
8 B1 740 658 11.96      
9 B2 3478 3092 21.74      
10 B2 1457 1295 69.42      
11 B2 868 772 17.67      
12 B2 523 465 3.29      

Unscaled Zero Point Vibrational Energy (zpe) 7878.7 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7003.4 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 MP2=FULL/STO-3G
ABC
0.28303 0.03279 0.02939

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.678 1.255
C2 0.000 -0.678 1.255
Br3 0.000 1.780 -0.279
Br4 0.000 -1.780 -0.279
H5 0.000 1.210 2.222
H6 0.000 -1.210 2.222

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6
C11.35691.88862.89791.10332.1213
C21.35692.89791.88862.12131.1033
Br31.88862.89793.56012.56533.8979
Br42.89791.88863.56013.89792.5653
H51.10332.12132.56533.89792.4192
H62.12131.10333.89792.56532.4192

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 125.680 C1 C2 H6 118.778
C2 C1 Br3 125.680 C2 C1 H5 118.778
Br3 C1 H5 115.542 Br4 C2 H6 115.542
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability