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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: HF/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 HF/6-311G*
 hartrees
Energy at 0K-10365.162484
Energy at 298.15K 
HF Energy-10365.162484
Nuclear repulsion energy1481.752504
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 HF/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 1757 1589 0.00 112.61 0.42 0.59
2 Ag 287 259 0.00 14.17 0.16 0.28
3 Ag 161 146 0.00 2.98 0.61 0.76
4 Au 62 56 0.00 0.00 0.00 0.00
5 B1u 688 622 29.64 0.00 0.00 0.00
6 B1u 207 188 0.17 0.00 0.00 0.00
7 B2g 573 518 0.00 2.98 0.75 0.86
8 B2u 829 750 92.70 0.00 0.00 0.00
9 B2u 131 118 0.21 0.00 0.00 0.00
10 B3g 986 891 0.00 14.04 0.75 0.86
11 B3g 230 208 0.00 4.54 0.75 0.86
12 B3u 281 254 1.81 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 3095.6 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 2799.7 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 HF/6-311G*
ABC
0.02150 0.01842 0.00992

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.661
C2 0.000 0.000 -0.661
Br3 0.000 1.576 1.693
Br4 0.000 -1.576 1.693
Br5 0.000 -1.576 -1.693
Br6 0.000 1.576 -1.693

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.32121.88401.88402.83262.8326
C21.32122.83262.83261.88401.8840
Br31.88402.83263.15194.62613.3861
Br41.88402.83263.15193.38614.6261
Br52.83261.88404.62613.38613.1519
Br62.83261.88403.38614.62613.1519

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 123.230 C1 C2 Br6 123.230
C2 C1 Br3 123.230 C2 C1 Br4 123.230
Br3 C1 Br4 113.540 Br5 C2 Br6 113.540
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.199      
2 C -0.199      
3 Br 0.099      
4 Br 0.099      
5 Br 0.099      
6 Br 0.099      


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 -86.330 0.000 0.000
y 0.000 -80.072 0.000
z 0.000 0.000 -83.228
Traceless
 xyz
x -4.679 0.000 0.000
y 0.000 4.706 0.000
z 0.000 0.000 -0.027
Polar
3z2-r2-0.054
x2-y2-6.257
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.832 0.000 0.000
y 0.000 15.162 0.000
z 0.000 0.000 15.872


<r2> (average value of r2) Å2
<r2> 806.222
(<r2>)1/2 28.394