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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 energy1474.346220
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 1547 12.01      
2 Ag 270 254 78.40      
3 Ag 154 144 78.90      
4 Au 59 55 78.92      
5 B1u 644 604 13.50      
6 B1u 196 184 59.04      
7 B2g 488 458 12.12      
8 B2u 779 731 13.08      
9 B2u 126 118 68.79      
10 B3g 915 858 12.26      
11 B3g 217 203 71.55      
12 B3u 251 235 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2874.6 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2695.2 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