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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-10366.190611
Energy at 298.15K 
HF Energy-10365.228774
Nuclear repulsion energy1469.717723
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)=FULL/aug-cc-pVDZ
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 1575 1530        
2 Ag 269 261        
3 Ag 147 143        
4 Au 56 55        
5 B1u 637 618        
6 B1u 191 186        
7 B2g 440 427        
8 B2u 780 758        
9 B2u 120 117        
10 B3g 904 878        
11 B3g 216 209        
12 B3u 244 237        

Unscaled Zero Point Vibrational Energy (zpe) 2789.4 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 2709.1 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)=FULL/aug-cc-pVDZ
ABC
0.02095 0.01829 0.00977

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.680
C2 0.000 0.000 -0.680
Br3 0.000 1.596 1.699
Br4 0.000 -1.596 1.699
Br5 0.000 -1.596 -1.699
Br6 0.000 1.596 -1.699

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.36031.89361.89362.86472.8647
C21.36032.86472.86471.89361.8936
Br31.89362.86473.19284.66203.3971
Br41.89362.86473.19283.39714.6620
Br52.86471.89364.66203.39713.1928
Br62.86471.89363.39714.66203.1928

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.536 C1 C2 Br6 122.536
C2 C1 Br3 122.536 C2 C1 Br4 122.536
Br3 C1 Br4 114.929 Br5 C2 Br6 114.929
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability