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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: B3LYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-10322.953340
Energy at 298.15K 
HF Energy-10322.953340
Nuclear repulsion energy1457.341219
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/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 1658 1599 0.00 20.89 0.17 0.29
2 Ag 259 250 0.00 14.01 0.19 0.33
3 Ag 149 143 0.00 4.69 0.69 0.82
4 Au 58 56 0.00 0.00 0.00 0.00
5 B1u 628 606 32.04 0.00 0.00 0.00
6 B1u 190 183 0.09 0.00 0.00 0.00
7 B2g 586 565 0.00 3.44 0.75 0.86
8 B2u 763 736 128.60 0.00 0.00 0.00
9 B2u 123 119 0.28 0.00 0.00 0.00
10 B3g 898 866 0.00 12.91 0.75 0.86
11 B3g 221 213 0.00 4.14 0.75 0.86
12 B3u 268 258 4.74 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2899.6 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 2797.8 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/3-21G
ABC
0.02053 0.01806 0.00961

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.663
C2 0.000 0.000 -0.663
Br3 0.000 1.613 1.710
Br4 0.000 -1.613 1.710
Br5 0.000 -1.613 -1.710
Br6 0.000 1.613 -1.710

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.32561.92291.92292.86892.8689
C21.32562.86892.86891.92291.9229
Br31.92292.86893.22564.70093.4196
Br41.92292.86893.22563.41964.7009
Br52.86891.92294.70093.41963.2256
Br62.86891.92293.41964.70093.2256

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.990 C1 C2 Br6 122.990
C2 C1 Br3 122.990 C2 C1 Br4 122.990
Br3 C1 Br4 114.019 Br5 C2 Br6 114.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.516      
2 C -0.516      
3 Br 0.258      
4 Br 0.258      
5 Br 0.258      
6 Br 0.258      


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
Primitive
 xyz
x -84.617 0.000 0.000
y 0.000 -77.982 0.000
z 0.000 0.000 -80.465
Traceless
 xyz
x -5.393 0.000 0.000
y 0.000 4.559 0.000
z 0.000 0.000 0.835
Polar
3z2-r21.669
x2-y2-6.635
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.796 0.000 0.000
y 0.000 14.470 0.000
z 0.000 0.000 13.400


<r2> (average value of r2) Å2
<r2> 829.323
(<r2>)1/2 28.798