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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-10377.913277
Energy at 298.15K 
HF Energy-10377.913277
Nuclear repulsion energy1466.003049
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 B97D3/6-311G**
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 1519 1497 0.00 54.23 0.27 0.43
2 Ag 257 253 0.00 13.46 0.16 0.28
3 Ag 146 144 0.00 3.30 0.66 0.80
4 Au 52 51 0.00 0.00 0.00 0.00
5 B1u 610 601 39.50 0.00 0.00 0.00
6 B1u 187 185 0.28 0.00 0.00 0.00
7 B2g 451 444 0.00 0.59 0.75 0.86
8 B2u 704 694 163.69 0.00 0.00 0.00
9 B2u 117 116 0.19 0.00 0.00 0.00
10 B3g 825 814 0.00 2.51 0.75 0.86
11 B3g 204 201 0.00 2.99 0.75 0.86
12 B3u 242 239 3.43 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2657.1 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 2619.1 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 B97D3/6-311G**
ABC
0.02091 0.01814 0.00971

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.676
C2 0.000 0.000 -0.676
Br3 0.000 1.598 1.706
Br4 0.000 -1.598 1.706
Br5 0.000 -1.598 -1.706
Br6 0.000 1.598 -1.706

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35171.90101.90102.86792.8679
C21.35172.86792.86791.90101.9010
Br31.90102.86793.19604.67443.4111
Br41.90102.86793.19603.41114.6744
Br52.86791.90104.67443.41113.1960
Br62.86791.90103.41114.67443.1960

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.797 C1 C2 Br6 122.797
C2 C1 Br3 122.797 C2 C1 Br4 122.797
Br3 C1 Br4 114.406 Br5 C2 Br6 114.406
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.206      
2 C -0.206      
3 Br 0.103      
4 Br 0.103      
5 Br 0.103      
6 Br 0.103      


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 -84.732 0.000 0.000
y 0.000 -77.936 0.000
z 0.000 0.000 -81.068
Traceless
 xyz
x -5.230 0.000 0.000
y 0.000 4.964 0.000
z 0.000 0.000 0.266
Polar
3z2-r20.532
x2-y2-6.796
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.998 0.000 0.000
y 0.000 17.216 0.000
z 0.000 0.000 17.265


<r2> (average value of r2) Å2
<r2> 820.986
(<r2>)1/2 28.653