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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: wB97X-D/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at wB97X-D/SDD
 hartrees
Energy at 0K-129.627072
Energy at 298.15K 
HF Energy-129.627072
Nuclear repulsion energy133.213528
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 wB97X-D/SDD
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 1636 1636 0.00 43.80 0.30 0.46
2 Ag 264 264 0.00 15.68 0.22 0.37
3 Ag 150 150 0.00 5.42 0.63 0.77
4 Au 61 61 0.00 0.00 0.00 0.00
5 B1u 621 621 30.99 0.00 0.00 0.00
6 B1u 198 198 0.33 0.00 0.00 0.00
7 B2g 539 539 0.00 1.93 0.75 0.86
8 B2u 770 770 134.29 0.00 0.00 0.00
9 B2u 121 121 0.18 0.00 0.00 0.00
10 B3g 893 893 0.00 13.87 0.75 0.86
11 B3g 212 212 0.00 5.39 0.75 0.86
12 B3u 279 279 5.61 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2871.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2871.5 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 wB97X-D/SDD
ABC
0.02060 0.01771 0.00952

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.674
C2 0.000 0.000 -0.674
Br3 0.000 1.610 1.726
Br4 0.000 -1.610 1.726
Br5 0.000 -1.610 -1.726
Br6 0.000 1.610 -1.726

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34781.92371.92372.89042.8904
C21.34782.89042.89041.92371.9237
Br31.92372.89043.22054.72153.4527
Br41.92372.89043.22053.45274.7215
Br52.89041.92374.72153.45273.2205
Br62.89041.92373.45274.72153.2205

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 123.168 C1 C2 Br6 123.168
C2 C1 Br3 123.168 C2 C1 Br4 123.168
Br3 C1 Br4 113.665 Br5 C2 Br6 113.665
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.363      
2 C -0.363      
3 Br 0.181      
4 Br 0.181      
5 Br 0.181      
6 Br 0.181      


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 -72.520 0.000 0.000
y 0.000 -66.184 0.000
z 0.000 0.000 -69.411
Traceless
 xyz
x -4.723 0.000 0.000
y 0.000 4.782 0.000
z 0.000 0.000 -0.059
Polar
3z2-r2-0.118
x2-y2-6.336
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.675 0.000 0.000
y 0.000 16.081 0.000
z 0.000 0.000 14.445


<r2> (average value of r2) Å2
<r2> 204.827
(<r2>)1/2 14.312