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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: M06-2X/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 M06-2X/6-311G**
 hartrees
Energy at 0K-10372.831905
Energy at 298.15K 
HF Energy-10372.831905
Nuclear repulsion energy1482.755763
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 M06-2X/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 1628 1628 0.00 69.05 0.30 0.47
2 Ag 277 277 0.00 10.97 0.17 0.30
3 Ag 152 152 0.00 3.02 0.65 0.79
4 Au 58 58 0.00 0.00 0.00 0.00
5 B1u 657 657 30.46 0.00 0.00 0.00
6 B1u 197 197 0.25 0.00 0.00 0.00
7 B2g 509 509 0.00 0.70 0.75 0.86
8 B2u 783 783 122.83 0.00 0.00 0.00
9 B2u 124 124 0.20 0.00 0.00 0.00
10 B3g 910 910 0.00 1.45 0.75 0.86
11 B3g 218 218 0.00 3.22 0.75 0.86
12 B3u 256 256 2.96 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2884.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2884.4 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 M06-2X/6-311G**
ABC
0.02133 0.01861 0.00994

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.668
C2 0.000 0.000 -0.668
Br3 0.000 1.582 1.684
Br4 0.000 -1.582 1.684
Br5 0.000 -1.582 -1.684
Br6 0.000 1.582 -1.684

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.33691.88001.88002.83492.8349
C21.33692.83492.83491.88001.8800
Br31.88002.83493.16444.62103.3676
Br41.88002.83493.16443.36764.6210
Br52.83491.88004.62103.36763.1644
Br62.83491.88003.36764.62103.1644

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.689 C1 C2 Br6 122.689
C2 C1 Br3 122.689 C2 C1 Br4 122.689
Br3 C1 Br4 114.623 Br5 C2 Br6 114.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.240      
2 C -0.240      
3 Br 0.120      
4 Br 0.120      
5 Br 0.120      
6 Br 0.120      


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 -85.907 0.000 0.000
y 0.000 -79.123 0.000
z 0.000 0.000 -82.402
Traceless
 xyz
x -5.144 0.000 0.000
y 0.000 5.032 0.000
z 0.000 0.000 0.112
Polar
3z2-r20.224
x2-y2-6.784
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.908 0.000 0.000
y 0.000 15.986 0.000
z 0.000 0.000 16.187


<r2> (average value of r2) Å2
<r2> 804.267
(<r2>)1/2 28.360