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

using model chemistry: B2PLYP/STO-3G

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/STO-3G
 hartrees
Energy at 0K-5168.901099
Energy at 298.15K 
HF Energy-5168.857027
Nuclear repulsion energy414.245168
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/STO-3G
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 3375 3375 0.00      
2 Ag 1667 1667 0.00      
3 Ag 1463 1463 0.00      
4 Ag 1115 1115 0.00      
5 Ag 818 818 0.00      
6 Ag 207 207 0.00      
7 Au 3500 3500 0.95      
8 Au 1243 1243 0.33      
9 Au 802 802 2.38      
10 Au 96 96 3.24      
11 Bg 3487 3487 0.00      
12 Bg 1418 1418 0.00      
13 Bg 1038 1038 0.00      
14 Bu 3380 3380 2.05      
15 Bu 1678 1678 1.94      
16 Bu 1356 1356 45.22      
17 Bu 754 754 26.31      
18 Bu 188 188 4.50      

Unscaled Zero Point Vibrational Energy (zpe) 13791.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13791.8 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/STO-3G
ABC
0.94048 0.01931 0.01906

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/STO-3G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.486 0.610 0.000
C2 -0.486 -0.610 0.000
Br3 -0.486 2.288 0.000
Br4 0.486 -2.288 0.000
H5 1.133 0.577 0.894
H6 1.133 0.577 -0.894
H7 -1.133 -0.577 0.894
H8 -1.133 -0.577 -0.894

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C11.56031.93922.89811.10421.10422.19812.1981
C21.56032.89811.93922.19812.19811.10421.1042
Br31.93922.89814.67802.51992.51993.07013.0701
Br42.89811.93924.67803.07013.07012.51992.5199
H51.10422.19812.51993.07011.78802.54383.1093
H61.10422.19812.51993.07011.78803.10932.5438
H72.19811.10423.07012.51992.54383.10931.7880
H82.19811.10423.07012.51993.10932.54381.7880

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 111.360 C1 C2 H7 109.988
C1 C2 H8 109.988 C2 C1 Br3 111.360
C2 C1 H5 109.988 C2 C1 H6 109.988
Br3 C1 H5 108.659 Br3 C1 H6 108.659
Br4 C2 H7 108.659 Br4 C2 H8 108.659
H5 C1 H6 108.112 H7 C2 H8 108.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.163      
2 C -0.163      
3 Br -0.025      
4 Br -0.025      
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 2.575 -1.749 0.000
y -1.749 5.733 0.000
z 0.000 0.000 1.705


<r2> (average value of r2) Å2
<r2> 429.409
(<r2>)1/2 20.722

Conformer 2 (C2)

Jump to S1C1
Energy calculated at B2PLYP/STO-3G
 hartrees
Energy at 0K-5168.899260
Energy at 298.15K 
HF Energy-5168.855027
Nuclear repulsion energy450.352692
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/STO-3G
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 3479 3479 0.07 53.91 0.74 0.85
2 A 3367 3367 0.72 80.69 0.05 0.09
3 A 1665 1665 0.69 7.90 0.74 0.85
4 A 1463 1463 13.99 6.78 0.57 0.73
5 A 1319 1319 0.00 17.19 0.75 0.85
6 A 1111 1111 1.07 4.28 0.74 0.85
7 A 1014 1014 3.55 5.81 0.58 0.73
8 A 671 671 3.84 13.92 0.11 0.20
9 A 218 218 0.62 1.08 0.47 0.64
10 A 74 74 0.34 1.08 0.74 0.85
11 B 3486 3486 0.71 19.83 0.75 0.86
12 B 3365 3365 0.80 18.11 0.75 0.86
13 B 1657 1657 2.05 22.26 0.75 0.86
14 B 1444 1444 55.55 0.82 0.75 0.86
15 B 1254 1254 0.54 7.04 0.75 0.86
16 B 934 934 6.12 1.24 0.75 0.86
17 B 718 718 4.53 10.05 0.75 0.86
18 B 382 382 3.72 2.89 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 13810.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13810.5 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/STO-3G
ABC
0.24640 0.03087 0.02821

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/STO-3G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.295 0.724 1.199
C2 -0.295 -0.724 1.199
Br3 -0.295 1.797 -0.300
Br4 0.295 -1.797 -0.300
H5 -0.019 1.226 2.132
H6 1.398 0.679 1.190
H7 0.019 -1.226 2.132
H8 -1.398 -0.679 1.190

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C11.56251.93632.93311.10541.10432.17922.1985
C21.56252.93311.93632.17922.19851.10541.1043
Br31.93632.93313.64242.51412.51713.89343.0936
Br42.93311.93633.64243.89343.09362.51412.5171
H51.10542.17922.51413.89341.78782.45292.5341
H61.10432.19852.51713.09361.78782.53413.1086
H72.17921.10543.89342.51412.45292.53411.7878
H82.19851.10433.09362.51712.53413.10861.7878

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 113.499 C1 C2 H7 108.312
C1 C2 H8 109.856 C2 C1 Br3 113.499
C2 C1 H5 108.312 C2 C1 H6 109.856
Br3 C1 H5 108.378 Br3 C1 H6 108.643
Br4 C2 H7 108.378 Br4 C2 H8 108.643
H5 C1 H6 108.006 H7 C2 H8 108.006
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.165      
2 C -0.165      
3 Br -0.016      
4 Br -0.016      
5 H 0.090      
6 H 0.092      
7 H 0.090      
8 H 0.092      


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 2.169 2.169
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -44.859 0.880 0.000
y 0.880 -48.674 0.000
z 0.000 0.000 -42.421
Traceless
 xyz
x 0.689 0.880 0.000
y 0.880 -5.034 0.000
z 0.000 0.000 4.345
Polar
3z2-r28.690
x2-y23.815
xy0.880
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.020 -0.687 0.000
y -0.687 3.573 0.000
z 0.000 0.000 3.907


<r2> (average value of r2) Å2
<r2> 311.146
(<r2>)1/2 17.639