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

using model chemistry: G3B3

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 G3B3
 hartrees
Energy at 0K-5225.666493
Energy at 298.15K-5225.660174
HF Energy-5226.392950
Nuclear repulsion energy412.979010
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 B3LYP/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 3135 3011 0.00      
2 Ag 1518 1457 0.00      
3 Ag 1298 1246 0.00      
4 Ag 1071 1029 0.00      
5 Ag 654 628 0.00      
6 Ag 187 179 0.00      
7 Au 3219 3091 1.39      
8 Au 1105 1062 2.97      
9 Au 763 732 4.36      
10 Au 102 98 4.46      
11 Bg 3198 3071 0.00      
12 Bg 1302 1250 0.00      
13 Bg 941 904 0.00      
14 Bu 3143 3018 6.63      
15 Bu 1511 1451 5.80      
16 Bu 1221 1173 64.85      
17 Bu 580 557 80.11      
18 Bu 180 173 7.43      

Unscaled Zero Point Vibrational Energy (zpe) 12563.6 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12064.8 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 B3LYP/6-31G*
ABC
0.94069 0.01934 0.01909

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.497 0.569 0.000
C2 -0.497 -0.569 0.000
Br3 -0.497 2.285 0.000
Br4 0.497 -2.285 0.000
H5 1.119 0.576 0.894
H6 1.119 0.576 -0.894
H7 -1.119 -0.576 0.894
H8 -1.119 -0.576 -0.894

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C11.51031.98292.85351.08881.08882.17252.1725
C21.51032.85351.98292.17252.17251.08881.0888
Br31.98292.85354.67622.51552.51553.06113.0611
Br42.85351.98294.67623.06113.06112.51552.5155
H51.08882.17252.51553.06111.78712.51703.0869
H61.08882.17252.51553.06111.78713.08692.5170
H72.17251.08883.06112.51552.51703.08691.7871
H82.17251.08883.06112.51553.08692.51701.7871

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 109.300 C1 C2 H7 112.114
C1 C2 H8 112.114 C2 C1 Br3 109.300
C2 C1 H5 112.114 C2 C1 H6 112.114
Br3 C1 H5 106.482 Br3 C1 H6 106.482
Br4 C2 H7 106.482 Br4 C2 H8 106.482
H5 C1 H6 110.032 H7 C2 H8 110.032
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.287      
2 C -0.287      
3 Br -0.132      
4 Br -0.132      
5 H 0.210      
6 H 0.210      
7 H 0.210      
8 H 0.210      


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 0.000 0.000
CHELPG        
AIM        
ESP        


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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 430.776
(<r2>)1/2 20.755

Conformer 2 (C2)

Jump to S1C1
Energy calculated at G3B3
 hartrees
Energy at 0K-5225.663775
Energy at 298.15K-5225.657633
HF Energy-5226.388566
Nuclear repulsion energy444.820929
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 B3LYP/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 3176 3050 0.05 97.06 0.75 0.86
2 A 3112 2989 16.21 205.62 0.02 0.04
3 A 1498 1438 0.10 6.14 0.68 0.81
4 A 1324 1271 27.24 4.47 0.58 0.74
5 A 1198 1151 2.79 17.61 0.75 0.86
6 A 1034 993 0.75 3.63 0.68 0.81
7 A 913 877 7.39 7.54 0.47 0.64
8 A 548 527 10.71 18.79 0.08 0.15
9 A 226 217 1.15 1.12 0.27 0.43
10 A 84 81 0.19 0.89 0.72 0.83
11 B 3190 3063 2.30 27.88 0.75 0.86
12 B 3104 2981 1.80 60.51 0.75 0.86
13 B 1488 1429 8.86 18.11 0.75 0.86
14 B 1291 1240 70.31 0.91 0.75 0.86
15 B 1128 1083 2.13 5.78 0.75 0.86
16 B 847 814 17.70 0.80 0.75 0.86
17 B 582 559 14.69 10.14 0.75 0.86
18 B 355 341 7.96 2.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12548.3 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12050.2 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 B3LYP/6-31G*
ABC
0.24236 0.03130 0.02853

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.307 0.690 1.218
C2 -0.307 -0.690 1.218
Br3 -0.307 1.784 -0.302
Br4 0.307 -1.784 -0.302
H5 0.006 1.235 2.115
H6 1.394 0.657 1.149
H7 -0.006 -1.235 2.115
H8 -1.394 -0.657 1.149

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C11.51161.97032.90341.09241.08932.14782.1712
C21.51162.90341.97032.14782.17121.09241.0893
Br31.97032.90343.61962.49862.50413.87913.0399
Br42.90341.97033.61963.87913.03992.49862.5041
H51.09242.14782.49863.87911.78722.47072.5445
H61.08932.17122.50413.03991.78722.54453.0818
H72.14781.09243.87912.49862.47072.54451.7872
H82.17121.08933.03992.50412.54453.08181.7872

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 113.478 C1 C2 H7 109.408
C1 C2 H8 112.293 C2 C1 Br3 113.478
C2 C1 H5 109.408 C2 C1 H6 112.293
Br3 C1 H5 105.378 Br3 C1 H6 106.358
Br4 C2 H7 105.378 Br4 C2 H8 106.358
H5 C1 H6 109.642 H7 C2 H8 109.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.291      
2 C -0.291      
3 Br -0.116      
4 Br -0.116      
5 H 0.198      
6 H 0.210      
7 H 0.198      
8 H 0.210      


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 2.681 2.681
CHELPG        
AIM        
ESP        


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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 310.088
(<r2>)1/2 17.609