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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-5220.981157
Energy at 298.15K 
HF Energy-5220.812067
Nuclear repulsion energy415.559439
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 3161 3161 0.00      
2 Ag 1524 1524 0.00      
3 Ag 1309 1309 0.00      
4 Ag 1085 1085 0.00      
5 Ag 675 675 0.00      
6 Ag 190 190 0.00      
7 Au 3251 3251 0.79      
8 Au 1116 1116 3.00      
9 Au 765 765 3.76      
10 Au 103 103 4.55      
11 Bg 3231 3231 0.00      
12 Bg 1310 1310 0.00      
13 Bg 953 953 0.00      
14 Bu 3168 3168 6.40      
15 Bu 1517 1517 5.81      
16 Bu 1227 1227 63.36      
17 Bu 598 598 70.67      
18 Bu 181 181 7.09      

Unscaled Zero Point Vibrational Energy (zpe) 12681.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12681.8 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
0.94477 0.01952 0.01927

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 0.496 0.569 0.000
C2 -0.496 -0.569 0.000
Br3 -0.496 2.274 0.000
Br4 0.496 -2.274 0.000
H5 1.116 0.573 0.891
H6 1.116 0.573 -0.891
H7 -1.116 -0.573 0.891
H8 -1.116 -0.573 -0.891

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C11.50881.97222.84271.08591.08592.16682.1668
C21.50882.84271.97222.16682.16681.08591.0859
Br31.97222.84274.65452.50662.50663.04723.0472
Br42.84271.97224.65453.04723.04722.50662.5066
H51.08592.16682.50663.04721.78292.50873.0777
H61.08592.16682.50663.04721.78293.07772.5087
H72.16681.08593.04722.50662.50873.07771.7829
H82.16681.08593.04722.50663.07772.50871.7829

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 108.768 C1 C2 H7 112.221
C1 C2 H8 112.221 C2 C1 Br3 108.768
C2 C1 H5 112.221 C2 C1 H6 112.221
Br3 C1 H5 106.466 Br3 C1 H6 106.466
Br4 C2 H7 106.466 Br4 C2 H8 106.466
H5 C1 H6 110.353 H7 C2 H8 110.353
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 -0.207      
2 C -0.207      
3 Br -0.152      
4 Br -0.152      
5 H 0.180      
6 H 0.180      
7 H 0.180      
8 H 0.180      


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 6.760 -1.877 0.000
y -1.877 12.033 0.000
z 0.000 0.000 5.858


<r2> (average value of r2) Å2
<r2> 427.393
(<r2>)1/2 20.673

Conformer 2 (C2)

Jump to S1C1
Energy calculated at B2PLYP/6-31G**
 hartrees
Energy at 0K-5220.978502
Energy at 298.15K 
HF Energy-5220.808998
Nuclear repulsion energy453.881116
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 3211 3211 0.07 93.54 0.75 0.86
2 A 3141 3141 15.12 193.50 0.02 0.04
3 A 1503 1503 0.03 5.82 0.71 0.83
4 A 1333 1333 26.32 3.46 0.59 0.74
5 A 1210 1210 2.61 15.50 0.75 0.86
6 A 1047 1047 0.50 3.60 0.73 0.84
7 A 925 925 6.61 6.68 0.47 0.64
8 A 562 562 10.09 18.57 0.08 0.16
9 A 228 228 1.07 1.04 0.29 0.45
10 A 88 88 0.20 0.88 0.71 0.83
11 B 3223 3223 1.48 28.95 0.75 0.86
12 B 3134 3134 1.92 52.09 0.75 0.86
13 B 1494 1494 8.70 17.13 0.75 0.86
14 B 1300 1300 65.57 0.85 0.75 0.86
15 B 1138 1138 2.18 5.38 0.75 0.86
16 B 857 857 15.62 0.88 0.75 0.86
17 B 595 595 12.77 10.09 0.75 0.86
18 B 358 358 7.29 2.73 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12673.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12673.2 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
0.24309 0.03178 0.02894

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 0.308 0.689 1.216
C2 -0.308 -0.689 1.216
Br3 -0.308 1.769 -0.301
Br4 0.308 -1.769 -0.301
H5 0.009 1.234 2.111
H6 1.391 0.651 1.145
H7 -0.009 -1.234 2.111
H8 -1.391 -0.651 1.145

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C11.50991.96142.88901.08921.08652.14472.1653
C21.50992.88901.96142.14472.16531.08921.0865
Br31.96142.88903.59162.49112.49603.86333.0201
Br42.88901.96143.59163.86333.02012.49112.4960
H51.08922.14472.49113.86331.78412.46762.5390
H61.08652.16532.49603.02011.78412.53903.0720
H72.14471.08923.86332.49112.46762.53901.7841
H82.16531.08653.02012.49602.53903.07201.7841

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 112.001 C1 C2 H7 110.158
C1 C2 H8 111.979 C2 C1 Br3 112.001
C2 C1 H5 110.158 C2 C1 H6 111.979
Br3 C1 H5 105.918 Br3 C1 H6 106.384
Br4 C2 H7 105.918 Br4 C2 H8 106.384
H5 C1 H6 110.172 H7 C2 H8 110.172
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 -0.209      
2 C -0.209      
3 Br -0.124      
4 Br -0.124      
5 H 0.161      
6 H 0.172      
7 H 0.161      
8 H 0.172      


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 2.688 2.688
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.961 0.900 0.000
y 0.900 -53.448 0.000
z 0.000 0.000 -44.471
Traceless
 xyz
x -0.002 0.900 0.000
y 0.900 -6.732 0.000
z 0.000 0.000 6.734
Polar
3z2-r213.468
x2-y24.487
xy0.900
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.157 -0.754 0.000
y -0.754 8.994 0.000
z 0.000 0.000 8.143


<r2> (average value of r2) Å2
<r2> 306.551
(<r2>)1/2 17.509