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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-10355.978503
Energy at 298.15K 
HF Energy-10355.233467
Nuclear repulsion energy1474.346216
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 CCD/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 1650 1562 12.01      
2 Ag 270 256 78.40      
3 Ag 154 145 78.90      
4 Au 59 56 78.92      
5 B1u 644 610 13.50      
6 B1u 196 186 59.04      
7 B2g 488 462 12.12      
8 B2u 779 738 13.08      
9 B2u 126 119 68.79      
10 B3g 915 866 12.26      
11 B3g 217 205 71.55      
12 B3u 251 237 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2874.6 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 2720.8 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 CCD/6-31G*
ABC
0.02111 0.01838 0.00983

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.671
C2 0.000 0.000 -0.671
Br3 0.000 1.590 1.694
Br4 0.000 -1.590 1.694
Br5 0.000 -1.590 -1.694
Br6 0.000 1.590 -1.694

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34191.89121.89122.85022.8502
C21.34192.85022.85021.89121.8912
Br31.89122.85023.18074.64763.3887
Br41.89122.85023.18073.38874.6476
Br52.85021.89124.64763.38873.1807
Br62.85021.89123.38874.64763.1807

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.761 C1 C2 Br6 122.761
C2 C1 Br3 122.761 C2 C1 Br4 122.761
Br3 C1 Br4 114.478 Br5 C2 Br6 114.478
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability