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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G*
 hartrees
Energy at 0K-10371.294644
Energy at 298.15K 
HF Energy-10371.294644
Nuclear repulsion energy1483.106418
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 HSEh1PBE/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 1602 1537 0.00 74.53 0.27 0.43
2 Ag 275 264 0.00 10.82 0.17 0.29
3 Ag 149 143 0.00 3.01 0.66 0.79
4 Au 57 55 0.00 0.00 0.00 0.00
5 B1u 651 625 32.32 0.00 0.00 0.00
6 B1u 194 187 0.25 0.00 0.00 0.00
7 B2g 497 477 0.00 0.70 0.75 0.86
8 B2u 780 748 134.30 0.00 0.00 0.00
9 B2u 120 115 0.17 0.00 0.00 0.00
10 B3g 900 864 0.00 0.82 0.75 0.86
11 B3g 216 207 0.00 2.74 0.75 0.86
12 B3u 256 245 3.59 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2848.0 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 2733.0 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 HSEh1PBE/6-311G*
ABC
0.02138 0.01859 0.00994

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.670
C2 0.000 0.000 -0.670
Br3 0.000 1.580 1.685
Br4 0.000 -1.580 1.685
Br5 0.000 -1.580 -1.685
Br6 0.000 1.580 -1.685

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34061.87811.87812.83642.8364
C21.34062.83642.83641.87811.8781
Br31.87812.83643.16094.62033.3699
Br41.87812.83643.16093.36994.6203
Br52.83641.87814.62033.36993.1609
Br62.83641.87813.36994.62033.1609

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.700 C1 C2 Br6 122.700
C2 C1 Br3 122.700 C2 C1 Br4 122.700
Br3 C1 Br4 114.599 Br5 C2 Br6 114.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/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 -85.350 0.000 0.000
y 0.000 -78.328 0.000
z 0.000 0.000 -81.606
Traceless
 xyz
x -5.383 0.000 0.000
y 0.000 5.150 0.000
z 0.000 0.000 0.233
Polar
3z2-r20.465
x2-y2-7.022
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.980 0.000 0.000
y 0.000 16.304 0.000
z 0.000 0.000 16.598


<r2> (average value of r2) Å2
<r2> 803.613
(<r2>)1/2 28.348