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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCSD/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/cc-pVDZ
 hartrees
Energy at 0K-10366.033992
Energy at 298.15K 
HF Energy-10365.215777
Nuclear repulsion energy1469.576233
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/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 1621 1536 12.02      
2 Ag 272 258 78.29      
3 Ag 149 142 78.89      
4 Au 57 54 78.92      
5 B1u 647 613 13.53      
6 B1u 193 183 58.39      
7 B2g 485 460 12.12      
8 B2u 791 749 13.07      
9 B2u 121 115 68.83      
10 B3g 919 871 12.28      
11 B3g 216 204 70.88      
12 B3u 255 242 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2863.5 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 2712.6 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/cc-pVDZ
ABC
0.02105 0.01819 0.00976

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
Br3 0.000 1.593 1.703
Br4 0.000 -1.593 1.703
Br5 0.000 -1.593 -1.703
Br6 0.000 1.593 -1.703

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35501.89431.89432.86422.8642
C21.35502.86422.86421.89431.8943
Br31.89432.86423.18554.66343.4059
Br41.89432.86423.18553.40594.6634
Br52.86421.89434.66343.40593.1855
Br62.86421.89433.40594.66343.1855

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.775 C1 C2 Br6 122.775
C2 C1 Br3 122.775 C2 C1 Br4 122.775
Br3 C1 Br4 114.449 Br5 C2 Br6 114.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability