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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: BLYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at BLYP/TZVP
 hartrees
Energy at 0K-10372.882144
Energy at 298.15K 
HF Energy-10372.882144
Nuclear repulsion energy1454.283029
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 BLYP/TZVP
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 1499 1496 0.00 55.39 0.29 0.45
2 Ag 248 248 0.00 14.45 0.17 0.30
3 Ag 140 140 0.00 3.35 0.63 0.77
4 Au 51 51 0.00 0.00 0.00 0.00
5 B1u 587 586 38.14 0.00 0.00 0.00
6 B1u 181 181 0.26 0.00 0.00 0.00
7 B2g 458 457 0.00 0.25 0.75 0.86
8 B2u 678 676 156.94 0.00 0.00 0.00
9 B2u 112 112 0.17 0.00 0.00 0.00
10 B3g 802 800 0.00 3.98 0.75 0.86
11 B3g 198 197 0.00 3.82 0.75 0.86
12 B3u 238 237 3.28 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2596.0 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 2589.5 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 BLYP/TZVP
ABC
0.02057 0.01787 0.00956

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.675
C2 0.000 0.000 -0.675
Br3 0.000 1.611 1.719
Br4 0.000 -1.611 1.719
Br5 0.000 -1.611 -1.719
Br6 0.000 1.611 -1.719

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34911.92011.92012.88522.8852
C21.34912.88522.88521.92011.9201
Br31.92012.88523.22274.71203.4375
Br41.92012.88523.22273.43754.7120
Br52.88521.92014.71203.43753.2227
Br62.88521.92013.43754.71203.2227

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.945 C1 C2 Br6 122.945
C2 C1 Br3 122.945 C2 C1 Br4 122.945
Br3 C1 Br4 114.111 Br5 C2 Br6 114.111
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.049      
2 C -0.049      
3 Br 0.024      
4 Br 0.024      
5 Br 0.024      
6 Br 0.024      


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 -85.809 0.000 0.000
y 0.000 -79.150 0.000
z 0.000 0.000 -82.639
Traceless
 xyz
x -4.914 0.000 0.000
y 0.000 5.074 0.000
z 0.000 0.000 -0.160
Polar
3z2-r2-0.319
x2-y2-6.659
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.467 0.000 0.000
y 0.000 18.685 0.000
z 0.000 0.000 18.161


<r2> (average value of r2) Å2
<r2> 834.098
(<r2>)1/2 28.881