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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-127.317762
Energy at 298.15K 
HF Energy-127.317762
Nuclear repulsion energy132.687162
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 HF/LANL2DZ
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 1767 1590 0.00 33.47 0.58 0.73
2 Ag 260 234 0.00 27.25 0.21 0.35
3 Ag 154 138 0.00 6.61 0.62 0.77
4 Au 59 54 0.00 0.00 0.00 0.00
5 B1u 626 563 22.96 0.00 0.00 0.00
6 B1u 199 179 0.04 0.00 0.00 0.00
7 B2g 583 525 0.00 3.74 0.75 0.86
8 B2u 752 677 71.81 0.00 0.00 0.00
9 B2u 125 112 0.38 0.00 0.00 0.00
10 B3g 895 805 0.00 74.75 0.75 0.86
11 B3g 220 198 0.00 12.05 0.75 0.86
12 B3u 275 248 3.33 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2956.9 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 2660.9 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 HF/LANL2DZ
ABC
0.02035 0.01751 0.00941

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

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 1.620 1.737
Br4 0.000 -1.620 1.737
Br5 0.000 -1.620 -1.737
Br6 0.000 1.620 -1.737

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.32531.94351.94352.89482.8948
C21.32532.89482.89481.94351.9435
Br31.94352.89483.23964.74953.4732
Br41.94352.89483.23963.47324.7495
Br52.89481.94354.74953.47323.2396
Br62.89481.94353.47324.74953.2396

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 123.545 C1 C2 Br6 123.545
C2 C1 Br3 123.545 C2 C1 Br4 123.545
Br3 C1 Br4 112.911 Br5 C2 Br6 112.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.249      
2 C -0.249      
3 Br 0.125      
4 Br 0.125      
5 Br 0.125      
6 Br 0.125      


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 -74.202 0.000 0.000
y 0.000 -70.168 0.000
z 0.000 0.000 -72.691
Traceless
 xyz
x -2.772 0.000 0.000
y 0.000 3.279 0.000
z 0.000 0.000 -0.506
Polar
3z2-r2-1.013
x2-y2-4.034
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.474 0.000 0.000
y 0.000 15.419 0.000
z 0.000 0.000 13.662


<r2> (average value of r2) Å2
<r2> 208.365
(<r2>)1/2 14.435