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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-5220.967224
Energy at 298.15K 
HF Energy-5220.805701
Nuclear repulsion energy415.293730
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 3163 3003 0.00      
2 Ag 1536 1458 0.00      
3 Ag 1319 1252 0.00      
4 Ag 1088 1032 0.00      
5 Ag 674 640 0.00      
6 Ag 191 181 0.00      
7 Au 3250 3085 0.82      
8 Au 1122 1065 3.14      
9 Au 770 731 4.08      
10 Au 105 99 4.66      
11 Bg 3230 3065 0.00      
12 Bg 1319 1252 0.00      
13 Bg 958 909 0.00      
14 Bu 3170 3009 6.17      
15 Bu 1530 1452 6.32      
16 Bu 1237 1174 63.93      
17 Bu 597 567 72.28      
18 Bu 183 174 7.19      

Unscaled Zero Point Vibrational Energy (zpe) 12719.6 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 12073.5 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
0.94251 0.01950 0.01925

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 2.275 0.000
Br4 0.496 -2.275 0.000
H5 1.117 0.573 0.892
H6 1.117 0.573 -0.892
H7 -1.117 -0.573 0.892
H8 -1.117 -0.573 -0.892

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C11.50971.97382.84391.08721.08722.16892.1689
C21.50972.84391.97382.16892.16891.08721.0872
Br31.97382.84394.65702.50922.50923.04863.0486
Br42.84391.97384.65703.04863.04862.50922.5092
H51.08722.16892.50923.04861.78462.51163.0811
H61.08722.16892.50923.04861.78463.08112.5116
H72.16891.08723.04862.50922.51163.08111.7846
H82.16891.08723.04862.50923.08112.51161.7846

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 108.719 C1 C2 H7 112.244
C1 C2 H8 112.244 C2 C1 Br3 108.719
C2 C1 H5 112.244 C2 C1 H6 112.244
Br3 C1 H5 106.492 Br3 C1 H6 106.492
Br4 C2 H7 106.492 Br4 C2 H8 106.492
H5 C1 H6 110.306 H7 C2 H8 110.306
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 -0.300      
2 C -0.300      
3 Br -0.146      
4 Br -0.146      
5 H 0.223      
6 H 0.223      
7 H 0.223      
8 H 0.223      


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 6.728 -1.879 0.000
y -1.879 11.997 0.000
z 0.000 0.000 5.830


<r2> (average value of r2) Å2
<r2> 427.833
(<r2>)1/2 20.684

Conformer 2 (C2)

Jump to S1C1
Energy calculated at B2PLYP/6-31G*
 hartrees
Energy at 0K-5220.964564
Energy at 298.15K 
HF Energy-5220.802622
Nuclear repulsion energy453.607582
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 3210 3047 0.04 93.97 0.75 0.86
2 A 3143 2983 15.05 189.44 0.02 0.04
3 A 1518 1441 0.05 6.03 0.70 0.83
4 A 1342 1274 27.01 3.80 0.60 0.75
5 A 1216 1155 2.63 16.11 0.75 0.86
6 A 1050 997 0.49 3.73 0.73 0.84
7 A 930 883 6.89 6.86 0.47 0.64
8 A 562 533 10.32 18.66 0.08 0.16
9 A 230 218 1.09 1.03 0.29 0.45
10 A 88 83 0.20 0.87 0.71 0.83
11 B 3222 3058 1.59 27.96 0.75 0.86
12 B 3135 2976 1.74 54.14 0.75 0.86
13 B 1509 1432 9.26 17.51 0.75 0.86
14 B 1310 1244 65.78 0.78 0.75 0.86
15 B 1143 1085 2.29 5.59 0.75 0.86
16 B 862 818 16.25 0.84 0.75 0.86
17 B 596 566 12.99 10.12 0.75 0.86
18 B 361 342 7.43 2.80 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12712.7 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 12066.9 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
0.24257 0.03175 0.02891

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 0.690 1.217
C2 -0.308 -0.690 1.217
Br3 -0.308 1.770 -0.302
Br4 0.308 -1.770 -0.302
H5 0.008 1.235 2.113
H6 1.393 0.653 1.148
H7 -0.008 -1.235 2.113
H8 -1.393 -0.653 1.148

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C11.51091.96262.89111.09071.08782.14632.1675
C21.51092.89111.96262.14632.16751.09071.0878
Br31.96262.89113.59292.49362.49843.86643.0248
Br42.89111.96263.59293.86643.02482.49362.4984
H51.09072.14632.49363.86641.78532.46932.5402
H61.08782.16752.49843.02481.78532.54023.0758
H72.14631.09073.86642.49362.46932.54021.7853
H82.16751.08783.02482.49842.54023.07581.7853

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 112.023 C1 C2 H7 110.127
C1 C2 H8 112.006 C2 C1 Br3 112.023
C2 C1 H5 110.127 C2 C1 H6 112.006
Br3 C1 H5 105.956 Br3 C1 H6 106.424
Br4 C2 H7 105.956 Br4 C2 H8 106.424
H5 C1 H6 110.076 H7 C2 H8 110.076
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 -0.302      
2 C -0.302      
3 Br -0.120      
4 Br -0.120      
5 H 0.205      
6 H 0.217      
7 H 0.205      
8 H 0.217      


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 2.722 2.722
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.957 0.908 0.000
y 0.908 -53.504 0.000
z 0.000 0.000 -44.415
Traceless
 xyz
x 0.003 0.908 0.000
y 0.908 -6.818 0.000
z 0.000 0.000 6.816
Polar
3z2-r213.631
x2-y24.547
xy0.908
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.125 -0.755 0.000
y -0.755 8.953 0.000
z 0.000 0.000 8.108


<r2> (average value of r2) Å2
<r2> 306.835
(<r2>)1/2 17.517