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All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: B2PLYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
1 2 no C2 1A

Conformer 1 (C2H)

Jump to S1C2
Energy calculated at B2PLYP/6-31G
 hartrees
Energy at 0K-5220.610078
Energy at 298.15K 
HF Energy-5220.523596
Nuclear repulsion energy408.950391
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/6-31G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 Ag 3168 3168 0.00      
2 Ag 1545 1545 0.00      
3 Ag 1328 1328 0.00      
4 Ag 1100 1100 0.00      
5 Ag 645 645 0.00      
6 Ag 185 185 0.00      
7 Au 3264 3264 2.47      
8 Au 1128 1128 2.55      
9 Au 781 781 6.71      
10 Au 103 103 5.37      
11 Bg 3242 3242 0.00      
12 Bg 1337 1337 0.00      
13 Bg 947 947 0.00      
14 Bu 3176 3176 6.57      
15 Bu 1542 1542 12.43      
16 Bu 1259 1259 56.89      
17 Bu 567 567 77.42      
18 Bu 180 180 8.01      

Unscaled Zero Point Vibrational Energy (zpe) 12748.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12748.5 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/6-31G
ABC
0.92694 0.01891 0.01866

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.506 0.558 0.000
C2 -0.506 -0.558 0.000
Br3 -0.506 2.311 0.000
Br4 0.506 -2.311 0.000
H5 1.121 0.572 0.896
H6 1.121 0.572 -0.896
H7 -1.121 -0.572 0.896
H8 -1.121 -0.572 -0.896

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C11.50682.02432.86891.08691.08692.17472.1747
C21.50682.86892.02432.17472.17471.08691.0869
Br32.02432.86894.73142.54442.54443.08143.0814
Br42.86892.02434.73143.08143.08142.54442.5444
H51.08692.17472.54443.08141.79232.51763.0904
H61.08692.17472.54443.08141.79233.09042.5176
H72.17471.08693.08142.54442.51763.09041.7923
H82.17471.08693.08142.54443.09042.51761.7923

picture of Ethane, 1,2-dibromo- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br4 107.773 C1 C2 H7 112.955
C1 C2 H8 112.955 C2 C1 Br3 107.773
C2 C1 H5 112.955 C2 C1 H6 112.955
Br3 C1 H5 105.748 Br3 C1 H6 105.748
Br4 C2 H7 105.748 Br4 C2 H8 105.748
H5 C1 H6 111.072 H7 C2 H8 111.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.462      
2 C -0.462      
3 Br -0.009      
4 Br -0.009      
5 H 0.236      
6 H 0.236      
7 H 0.236      
8 H 0.236      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.307 -2.824 0.000
y -2.824 11.722 0.000
z 0.000 0.000 3.837


<r2> (average value of r2) Å2
<r2> 440.821
(<r2>)1/2 20.996

Conformer 2 (C2)

Jump to S1C1
Energy calculated at B2PLYP/6-31G
 hartrees
Energy at 0K-5220.605846
Energy at 298.15K 
HF Energy-5220.519140
Nuclear repulsion energy447.056537
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/6-31G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3220 3220 0.09 110.23 0.75 0.86
2 A 3147 3147 14.28 221.35 0.01 0.03
3 A 1526 1526 0.41 8.65 0.71 0.83
4 A 1352 1352 24.32 5.58 0.59 0.74
5 A 1217 1217 2.10 30.58 0.74 0.85
6 A 1071 1071 2.01 4.45 0.67 0.80
7 A 925 925 8.35 17.65 0.56 0.72
8 A 528 528 11.70 21.44 0.12 0.21
9 A 227 227 1.28 2.07 0.48 0.65
10 A 75 75 0.26 2.22 0.74 0.85
11 B 3233 3233 2.47 33.32 0.75 0.86
12 B 3139 3139 2.27 62.50 0.75 0.86
13 B 1524 1524 14.12 23.64 0.75 0.86
14 B 1327 1327 59.38 2.60 0.75 0.86
15 B 1152 1152 2.12 11.62 0.75 0.86
16 B 864 864 21.09 1.25 0.75 0.86
17 B 566 566 16.01 16.64 0.75 0.86
18 B 353 353 8.89 5.78 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12722.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12722.1 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/6-31G
ABC
0.23416 0.03091 0.02812

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.319 0.684 1.243
C2 -0.319 -0.684 1.243
Br3 -0.319 1.794 -0.307
Br4 0.319 -1.794 -0.307
H5 0.030 1.246 2.131
H6 1.402 0.642 1.151
H7 -0.030 -1.246 2.131
H8 -1.402 -0.642 1.151

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C11.50892.01022.92211.09041.08772.15302.1744
C21.50892.92212.01022.15302.17441.09041.0877
Br32.01022.92213.64372.52262.53273.90753.0382
Br42.92212.01023.64373.90753.03822.52262.5327
H51.09042.15302.52263.90751.79142.49352.5642
H61.08772.17442.53273.03821.79142.56423.0840
H72.15301.09043.90752.52262.49352.56421.7914
H82.17441.08773.03822.53272.56423.08401.7914

picture of Ethane, 1,2-dibromo- state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br4 111.476 C1 C2 H7 110.816
C1 C2 H8 112.725 C2 C1 Br3 111.476
C2 C1 H5 110.816 C2 C1 H6 112.725
Br3 C1 H5 104.984 Br3 C1 H6 105.796
Br4 C2 H7 104.984 Br4 C2 H8 105.796
H5 C1 H6 110.665 H7 C2 H8 110.665
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.454      
2 C -0.454      
3 Br 0.019      
4 Br 0.019      
5 H 0.213      
6 H 0.222      
7 H 0.213      
8 H 0.222      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 3.011 3.011
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -49.385 1.119 0.000
y 1.119 -54.396 0.000
z 0.000 0.000 -45.144
Traceless
 xyz
x 0.385 1.119 0.000
y 1.119 -7.132 0.000
z 0.000 0.000 6.747
Polar
3z2-r213.495
x2-y25.011
xy1.119
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.423 -1.115 0.000
y -1.115 7.418 0.000
z 0.000 0.000 7.362


<r2> (average value of r2) Å2
<r2> 314.895
(<r2>)1/2 17.745