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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-10356.013469
Energy at 298.15K 
HF Energy-10355.232592
Nuclear repulsion energy1469.889492
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 CCSD(T)/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 1595 1513        
2 Ag 265 251        
3 Ag 151 143        
4 Au 57 54        
5 B1u 629 596        
6 B1u 192 182        
7 B2g 451 428        
8 B2u 762 723        
9 B2u 124 117        
10 B3g 889 844        
11 B3g 212 201        
12 B3u 241 229        

Unscaled Zero Point Vibrational Energy (zpe) 2784.5 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2641.1 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 CCSD(T)/6-31G**
ABC
0.02095 0.01831 0.00977

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.675
C2 0.000 0.000 -0.675
Br3 0.000 1.597 1.698
Br4 0.000 -1.597 1.698
Br5 0.000 -1.597 -1.698
Br6 0.000 1.597 -1.698

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35051.89611.89612.86022.8602
C21.35052.86022.86021.89611.8961
Br31.89612.86023.19344.66133.3956
Br41.89612.86023.19343.39564.6613
Br52.86021.89614.66133.39563.1934
Br62.86021.89613.39564.66133.1934

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.637 C1 C2 Br6 122.637
C2 C1 Br3 122.637 C2 C1 Br4 122.637
Br3 C1 Br4 114.726 Br5 C2 Br6 114.726
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability