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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: HSEh1PBE/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-10361.569413
Energy at 298.15K 
HF Energy-10361.569413
Nuclear repulsion energy1493.170833
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/6-31+G**
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 1555 0.00 95.04 0.29 0.45
2 Ag 281 268 0.00 11.21 0.13 0.22
3 Ag 150 143 0.00 1.91 0.63 0.78
4 Au 76 73 0.00 0.00 0.00 0.00
5 B1u 663 633 32.50 0.00 0.00 0.00
6 B1u 200 191 0.25 0.00 0.00 0.00
7 B2g 1032 986 0.00 0.06 0.75 0.86
8 B2u 793 757 126.03 0.00 0.00 0.00
9 B2u 120 115 0.19 0.00 0.00 0.00
10 B3g 936 893 0.00 0.23 0.75 0.86
11 B3g 227 216 0.00 2.37 0.75 0.86
12 B3u 351 335 2.00 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 3228.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3082.6 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 HSEh1PBE/6-31+G**
ABC
0.02169 0.01882 0.01008

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

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 1.569 1.674
Br4 0.000 -1.569 1.674
Br5 0.000 -1.569 -1.674
Br6 0.000 1.569 -1.674

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34091.86281.86282.82142.8214
C21.34092.82142.82141.86281.8628
Br31.86282.82143.13844.58933.3485
Br41.86282.82143.13843.34854.5893
Br52.82141.86284.58933.34853.1384
Br62.82141.86283.34854.58933.1384

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.606 C1 C2 Br6 122.606
C2 C1 Br3 122.606 C2 C1 Br4 122.606
Br3 C1 Br4 114.787 Br5 C2 Br6 114.787
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.061      
2 C -0.061      
3 Br 0.031      
4 Br 0.031      
5 Br 0.031      
6 Br 0.031      


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 -85.471 0.000 0.000
y 0.000 -78.859 0.000
z 0.000 0.000 -82.353
Traceless
 xyz
x -4.865 0.000 0.000
y 0.000 5.053 0.000
z 0.000 0.000 -0.188
Polar
3z2-r2-0.377
x2-y2-6.612
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.199 0.000 0.000
y 0.000 17.451 0.000
z 0.000 0.000 18.246


<r2> (average value of r2) Å2
<r2> 793.922
(<r2>)1/2 28.177