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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: BLYP/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-10362.997077
Energy at 298.15K 
HF Energy-10362.997077
Nuclear repulsion energy1459.189180
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 BLYP/6-31G**
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 1522 1510 0.00 37.79 0.31 0.48
2 Ag 252 250 0.00 14.14 0.13 0.24
3 Ag 143 142 0.00 2.80 0.64 0.78
4 Au 55 55 0.00 0.00 0.00 0.00
5 B1u 593 588 38.59 0.00 0.00 0.00
6 B1u 183 182 0.14 0.00 0.00 0.00
7 B2g 451 448 0.00 1.23 0.75 0.86
8 B2u 695 690 147.56 0.00 0.00 0.00
9 B2u 117 116 0.19 0.00 0.00 0.00
10 B3g 811 804 0.00 2.17 0.75 0.86
11 B3g 202 201 0.00 2.96 0.75 0.86
12 B3u 234 232 1.82 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2628.6 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 2608.4 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 BLYP/6-31G**
ABC
0.02064 0.01804 0.00963

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
Br3 0.000 1.609 1.710
Br4 0.000 -1.609 1.710
Br5 0.000 -1.609 -1.710
Br6 0.000 1.609 -1.710

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35471.91151.91152.87882.8788
C21.35472.87882.87881.91151.9115
Br31.91152.87883.21704.69553.4203
Br41.91152.87883.21703.42034.6955
Br52.87881.91154.69553.42033.2170
Br62.87881.91153.42034.69553.2170

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.705 C1 C2 Br6 122.705
C2 C1 Br3 122.705 C2 C1 Br4 122.705
Br3 C1 Br4 114.591 Br5 C2 Br6 114.591
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.020      
2 C 0.020      
3 Br -0.010      
4 Br -0.010      
5 Br -0.010      
6 Br -0.010      


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 -84.061 0.000 0.000
y 0.000 -77.531 0.000
z 0.000 0.000 -80.715
Traceless
 xyz
x -4.937 0.000 0.000
y 0.000 4.856 0.000
z 0.000 0.000 0.081
Polar
3z2-r20.162
x2-y2-6.529
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.066 0.000 0.000
y 0.000 17.022 0.000
z 0.000 0.000 17.258


<r2> (average value of r2) Å2
<r2> 827.618
(<r2>)1/2 28.768