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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-10355.044895
Energy at 298.15K 
HF Energy-10354.678590
Nuclear repulsion energy1446.066916
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 1666 1599 12.01      
2 Ag 250 240 78.52      
3 Ag 141 136 78.91      
4 Au 59 57 78.92      
5 B1u 601 577 13.48      
6 B1u 182 174 59.38      
7 B2g 554 532 12.12      
8 B2u 731 702 13.11      
9 B2u 118 113 67.94      
10 B3g 873 838 12.21      
11 B3g 211 202 73.27      
12 B3u 258 247 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2822.3 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 2708.0 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
0.02018 0.01781 0.00946

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 0.670
C2 0.000 0.000 -0.670
Br3 0.000 1.627 1.722
Br4 0.000 -1.627 1.722
Br5 0.000 -1.627 -1.722
Br6 0.000 1.627 -1.722

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34031.93691.93692.89262.8926
C21.34032.89262.89261.93691.9369
Br31.93692.89263.25314.73733.4437
Br41.93692.89263.25313.44374.7373
Br52.89261.93694.73733.44373.2531
Br62.89261.93693.44374.73733.2531

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.887 C1 C2 Br6 122.887
C2 C1 Br3 122.887 C2 C1 Br4 122.887
Br3 C1 Br4 114.227 Br5 C2 Br6 114.227
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability