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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-10366.783964
Energy at 298.15K 
HF Energy-10365.547288
Nuclear repulsion energy1485.798531
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/cc-pVTZ
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 1635 1526 12.02      
2 Ag 279 260 78.27      
3 Ag 150 140 78.89      
4 Au 59 55 78.92      
5 B1u 664 620 13.56      
6 B1u 195 182 57.92      
7 B2g 517 483 12.12      
8 B2u 813 759 13.07      
9 B2u 121 113 68.91      
10 B3g 937 875 12.29      
11 B3g 220 206 70.38      
12 B3u 259 242 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2924.0 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2730.1 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 CCD/cc-pVTZ
ABC
0.02148 0.01864 0.00998

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.669
C2 0.000 0.000 -0.669
Br3 0.000 1.577 1.683
Br4 0.000 -1.577 1.683
Br5 0.000 -1.577 -1.683
Br6 0.000 1.577 -1.683

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.33781.87461.87462.83132.8313
C21.33782.83132.83131.87461.8746
Br31.87462.83133.15374.61213.3654
Br41.87462.83133.15373.36544.6121
Br52.83131.87464.61213.36543.1537
Br62.83131.87463.36544.61213.1537

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.738 C1 C2 Br6 122.738
C2 C1 Br3 122.738 C2 C1 Br4 122.738
Br3 C1 Br4 114.524 Br5 C2 Br6 114.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability