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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: B3PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B3PW91/6-31G
 hartrees
Energy at 0K-10362.339248
Energy at 298.15K 
HF Energy-10362.339248
Nuclear repulsion energy1466.307688
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 B3PW91/6-31G
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 1664 1593 12.01      
2 Ag 263 251 78.49      
3 Ag 144 138 78.91      
4 Au 61 58 78.92      
5 B1u 619 593 13.56      
6 B1u 186 178 57.87      
7 B2g 542 519 12.12      
8 B2u 755 723 13.11      
9 B2u 119 114 67.77      
10 B3g 866 829 12.22      
11 B3g 216 207 72.68      
12 B3u 258 248 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2844.9 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 2724.6 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 B3PW91/6-31G
ABC
0.02064 0.01840 0.00973

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

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 1.608 1.693
Br4 0.000 -1.608 1.693
Br5 0.000 -1.608 -1.693
Br6 0.000 1.608 -1.693

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.33511.90771.90772.85672.8567
C21.33512.85672.85671.90771.9077
Br31.90772.85673.21664.67093.3868
Br41.90772.85673.21663.38684.6709
Br52.85671.90774.67093.38683.2166
Br62.85671.90773.38684.67093.2166

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.532 C1 C2 Br6 122.532
C2 C1 Br3 122.532 C2 C1 Br4 122.532
Br3 C1 Br4 114.936 Br5 C2 Br6 114.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.494      
2 C -0.494      
3 Br 0.247      
4 Br 0.247      
5 Br 0.247      
6 Br 0.247      


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 -84.987 0.000 0.000
y 0.000 -79.128 0.000
z 0.000 0.000 -81.850
Traceless
 xyz
x -4.498 0.000 0.000
y 0.000 4.291 0.000
z 0.000 0.000 0.207
Polar
3z2-r20.414
x2-y2-5.859
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.180 0.000 0.000
y 0.000 14.948 0.000
z 0.000 0.000 13.698


<r2> (average value of r2) Å2
<r2> 820.164
(<r2>)1/2 28.639