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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: B3PW91/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B3PW91/3-21G
 hartrees
Energy at 0K-10322.874531
Energy at 298.15K 
HF Energy-10322.874531
Nuclear repulsion energy1465.945642
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 B3PW91/3-21G
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 1671 1606 12.01      
2 Ag 266 256 78.35      
3 Ag 150 144 78.91      
4 Au 60 57 78.92      
5 B1u 644 619 13.51      
6 B1u 193 186 58.86      
7 B2g 597 574 12.12      
8 B2u 791 761 13.10      
9 B2u 124 119 68.22      
10 B3g 919 884 12.23      
11 B3g 226 217 72.58      
12 B3u 273 263 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2956.7 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 2842.0 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 B3PW91/3-21G
ABC
0.02074 0.01830 0.00972

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.663
C2 0.000 0.000 -0.663
Br3 0.000 1.605 1.698
Br4 0.000 -1.605 1.698
Br5 0.000 -1.605 -1.698
Br6 0.000 1.605 -1.698

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.32651.90951.90952.85522.8552
C21.32652.85522.85521.90951.9095
Br31.90952.85523.20954.67303.3965
Br41.90952.85523.20953.39654.6730
Br52.85521.90954.67303.39653.2095
Br62.85521.90953.39654.67303.2095

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.819 C1 C2 Br6 122.819
C2 C1 Br3 122.819 C2 C1 Br4 122.819
Br3 C1 Br4 114.361 Br5 C2 Br6 114.361
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.555      
2 C -0.555      
3 Br 0.277      
4 Br 0.277      
5 Br 0.277      
6 Br 0.277      


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 -84.721 0.000 0.000
y 0.000 -77.847 0.000
z 0.000 0.000 -80.378
Traceless
 xyz
x -5.608 0.000 0.000
y 0.000 4.702 0.000
z 0.000 0.000 0.906
Polar
3z2-r21.812
x2-y2-6.874
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.818 0.000 0.000
y 0.000 14.339 0.000
z 0.000 0.000 13.283


<r2> (average value of r2) Å2
<r2> 820.143
(<r2>)1/2 28.638