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

using model chemistry: G4

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 G4
 hartrees
Energy at 0K-22720.125163
Energy at 298.15K-22720.118890
Nuclear repulsion energy 
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(2df,p)
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 3104 2995 0.00      
2 Ag 1484 1432 0.00      
3 Ag 1285 1240 0.00      
4 Ag 1060 1023 0.00      
5 Ag 672 649 0.00      
6 Ag 191 185 0.00      
7 Au 3184 3073 0.83      
8 Au 1103 1065 2.53      
9 Au 760 733 3.24      
10 Au 104 100 4.13      
11 Bg 3161 3050 0.00      
12 Bg 1287 1242 0.00      
13 Bg 950 917 0.00      
14 Bu 3112 3003 6.87      
15 Bu 1483 1431 4.85      
16 Bu 1212 1169 51.59      
17 Bu 601 580 67.07      
18 Bu 183 177 6.25      

Unscaled Zero Point Vibrational Energy (zpe) 12467.2 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12030.9 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 B3LYP/6-31G(2df,p)
ABC
0.94787 0.01981 0.01955

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.492 0.574 0.000
C2 -0.492 -0.574 0.000
Br3 -0.492 2.257 0.000
Br4 0.492 -2.257 0.000
H5 1.120 0.571 0.890
H6 1.120 0.571 -0.890
H7 -1.120 -0.571 0.890
H8 -1.120 -0.571 -0.890

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C11.51221.94892.83121.08891.08892.16782.1678
C21.51222.83121.94892.16782.16781.08891.0889
Br31.94892.83124.61962.49612.49613.03003.0300
Br42.83121.94894.61963.03003.03002.49612.4961
H51.08892.16782.49613.03001.77912.51353.0794
H61.08892.16782.49613.03001.77913.07942.5135
H72.16781.08893.03002.49612.51353.07941.7791
H82.16781.08893.03002.49613.07942.51351.7791

picture of Ethane, 1,2-dibromo- state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.302      
2 C -0.302      
3 Br -0.034      
4 Br -0.034      
5 H 0.168      
6 H 0.168      
7 H 0.168      
8 H 0.168      


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> 421.432
(<r2>)1/2 20.529

Conformer 2 (C2)

Jump to S1C1
Energy calculated at G4
 hartrees
Energy at 0K-40674.920617
Energy at 298.15K-40674.914547
HF Energy-5226.374034
Nuclear repulsion energy447.420698
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(2df,p)
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 3144 3034 0.17 85.07 0.75 0.86
2 A 3085 2977 15.29 192.26 0.02 0.04
3 A 1465 1414 0.15 4.89 0.70 0.83
4 A 1307 1261 18.98 3.31 0.38 0.56
5 A 1187 1146 1.68 10.36 0.75 0.85
6 A 1029 993 0.98 2.14 0.72 0.84
7 A 916 884 6.47 4.61 0.37 0.54
8 A 568 548 7.82 18.14 0.06 0.12
9 A 227 219 1.08 0.98 0.21 0.35
10 A 80 77 0.22 0.76 0.65 0.79
11 B 3158 3047 1.93 25.41 0.75 0.86
12 B 3077 2969 1.89 46.60 0.75 0.86
13 B 1461 1410 9.16 14.21 0.75 0.86
14 B 1278 1233 57.53 0.99 0.75 0.86
15 B 1122 1083 1.30 3.22 0.75 0.86
16 B 851 821 15.03 0.64 0.75 0.86
17 B 601 580 12.62 7.41 0.75 0.86
18 B 358 346 6.09 1.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12456.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12020.3 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(2df,p)
ABC
0.25079 0.03153 0.02884

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.307 0.692 1.190
C2 -0.307 -0.692 1.190
Br3 -0.307 1.777 -0.296
Br4 0.307 -1.777 -0.296
H5 0.016 1.222 2.100
H6 1.394 0.650 1.127
H7 -0.016 -1.222 2.100
H8 -1.394 -0.650 1.127

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C11.51381.93992.88171.09211.08942.14332.1672
C21.51382.88171.93992.14332.16721.09211.0894
Br31.93992.88173.60612.48102.48693.84933.0162
Br42.88171.93993.60613.84933.01622.48102.4869
H51.09212.14332.48103.84931.78052.44342.5376
H61.08942.16722.48693.01621.78052.53763.0756
H72.14331.09213.84932.48102.44342.53761.7805
H82.16721.08943.01622.48692.53763.07561.7805

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 113.223 C1 C2 H7 109.572
C1 C2 H8 112.296 C2 C1 Br3 113.223
C2 C1 H5 109.572 C2 C1 H6 112.296
Br3 C1 H5 105.390 Br3 C1 H6 106.309
Br4 C2 H7 105.390 Br4 C2 H8 106.309
H5 C1 H6 109.771 H7 C2 H8 109.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.309      
2 C -0.309      
3 Br -0.016      
4 Br -0.016      
5 H 0.158      
6 H 0.167      
7 H 0.158      
8 H 0.167      


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 2.532 2.532
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> 307.083
(<r2>)1/2 17.524