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

using model chemistry: B2PLYP/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-5225.929898
Energy at 298.15K 
HF Energy-5225.749620
Nuclear repulsion energy415.004830
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/cc-pVDZ
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 3133 3001 0.00      
2 Ag 1482 1419 0.00      
3 Ag 1283 1228 0.00      
4 Ag 1083 1037 0.00      
5 Ag 674 646 0.00      
6 Ag 191 182 0.00      
7 Au 3222 3085 0.77      
8 Au 1099 1053 3.41      
9 Au 764 731 4.28      
10 Au 105 101 4.05      
11 Bg 3201 3065 0.00      
12 Bg 1285 1230 0.00      
13 Bg 945 905 0.00      
14 Bu 3139 3006 7.29      
15 Bu 1473 1410 5.65      
16 Bu 1203 1152 58.76      
17 Bu 599 574 68.21      
18 Bu 182 174 6.33      

Unscaled Zero Point Vibrational Energy (zpe) 12530.1 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 12000.1 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/cc-pVDZ
ABC
0.94153 0.01947 0.01922

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.494 0.573 0.000
C2 -0.494 -0.573 0.000
Br3 -0.494 2.277 0.000
Br4 0.494 -2.277 0.000
H5 1.122 0.577 0.898
H6 1.122 0.577 -0.898
H7 -1.122 -0.577 0.898
H8 -1.122 -0.577 -0.898

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C11.51211.96992.85011.09581.09582.17662.1766
C21.51212.85011.96992.17662.17661.09581.0958
Br31.96992.85014.66052.51132.51133.05753.0575
Br42.85011.96994.66053.05753.05752.51132.5113
H51.09582.17662.51133.05751.79582.52293.0968
H61.09582.17662.51133.05751.79583.09682.5229
H72.17661.09583.05752.51132.52293.09681.7958
H82.17661.09583.05752.51133.09682.52291.7958

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 109.164 C1 C2 H7 112.163
C1 C2 H8 112.163 C2 C1 Br3 109.164
C2 C1 H5 112.163 C2 C1 H6 112.163
Br3 C1 H5 106.489 Br3 C1 H6 106.489
Br4 C2 H7 106.489 Br4 C2 H8 106.489
H5 C1 H6 110.050 H7 C2 H8 110.050
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.073      
2 C -0.073      
3 Br -0.115      
4 Br -0.115      
5 H 0.094      
6 H 0.094      
7 H 0.094      
8 H 0.094      


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 6.454 -2.031 0.000
y -2.031 11.962 0.000
z 0.000 0.000 5.266


<r2> (average value of r2) Å2
<r2> 428.561
(<r2>)1/2 20.702

Conformer 2 (C2)

Jump to S1C1
Energy calculated at B2PLYP/cc-pVDZ
 hartrees
Energy at 0K-5225.926441
Energy at 298.15K 
HF Energy-5225.745926
Nuclear repulsion energy448.869895
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/cc-pVDZ
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 3180 3046 0.04 108.10 0.75 0.86
2 A 3114 2982 16.47 231.66 0.02 0.03
3 A 1457 1396 0.58 4.08 0.75 0.86
4 A 1308 1253 24.58 2.79 0.62 0.76
5 A 1195 1145 2.63 13.64 0.75 0.86
6 A 1047 1003 0.93 2.88 0.71 0.83
7 A 913 874 7.57 7.65 0.49 0.66
8 A 562 538 8.77 17.28 0.08 0.15
9 A 230 221 1.03 1.68 0.45 0.62
10 A 80 77 0.21 1.45 0.72 0.84
11 B 3192 3057 1.43 31.63 0.75 0.86
12 B 3105 2973 2.38 52.02 0.75 0.86
13 B 1450 1389 9.31 14.72 0.75 0.86
14 B 1275 1221 69.51 2.04 0.75 0.86
15 B 1121 1073 2.25 5.63 0.75 0.86
16 B 848 812 17.59 1.15 0.75 0.86
17 B 596 571 15.43 10.27 0.75 0.86
18 B 358 343 6.27 3.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12516.1 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 11986.7 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/cc-pVDZ
ABC
0.25179 0.03034 0.02786

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.310 0.691 1.186
C2 -0.310 -0.691 1.186
Br3 -0.310 1.813 -0.295
Br4 0.310 -1.813 -0.295
H5 0.021 1.221 2.104
H6 1.403 0.650 1.113
H7 -0.021 -1.221 2.104
H8 -1.403 -0.650 1.113

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C11.51391.95902.90921.09911.09662.14662.1762
C21.51392.90921.95902.14662.17621.09911.0966
Br31.95902.90923.67872.49342.50353.87933.0405
Br42.90921.95903.67873.87933.04052.49342.5035
H51.09912.14662.49343.87931.79462.44292.5518
H61.09662.17622.50353.04051.79462.55183.0924
H72.14661.09913.87932.49342.44292.55181.7946
H82.17621.09663.04052.50352.55183.09241.7946

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 113.175 C1 C2 H7 109.449
C1 C2 H8 111.959 C2 C1 Br3 113.175
C2 C1 H5 109.449 C2 C1 H6 111.959
Br3 C1 H5 105.787 Br3 C1 H6 106.600
Br4 C2 H7 105.787 Br4 C2 H8 106.600
H5 C1 H6 109.637 H7 C2 H8 109.637
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.084      
2 C -0.084      
3 Br -0.089      
4 Br -0.089      
5 H 0.083      
6 H 0.090      
7 H 0.083      
8 H 0.090      


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 2.528 2.528
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -49.112 0.772 0.000
y 0.772 -53.395 0.000
z 0.000 0.000 -45.034
Traceless
 xyz
x 0.102 0.772 0.000
y 0.772 -6.321 0.000
z 0.000 0.000 6.219
Polar
3z2-r212.438
x2-y24.282
xy0.772
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.731 -0.795 0.000
y -0.795 8.751 0.000
z 0.000 0.000 7.917


<r2> (average value of r2) Å2
<r2> 316.500
(<r2>)1/2 17.790