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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-10366.795986
Energy at 298.15K 
HF Energy-10365.547222
Nuclear repulsion energy1484.308776
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 QCISD/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 1625 1553 12.02      
2 Ag 277 265 78.25      
3 Ag 149 142 78.89      
4 Au 58 56 78.92      
5 B1u 659 630 13.56      
6 B1u 194 185 57.89      
7 B2g 510 487 12.12      
8 B2u 807 771 13.07      
9 B2u 121 115 68.89      
10 B3g 929 888 12.29      
11 B3g 219 209 70.39      
12 B3u 257 246 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2902.3 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 2773.2 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 QCISD/cc-pVTZ
ABC
0.02143 0.01860 0.00996

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

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 1.579 1.684
Br4 0.000 -1.579 1.684
Br5 0.000 -1.579 -1.684
Br6 0.000 1.579 -1.684

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.33961.87641.87642.83432.8343
C21.33962.83432.83431.87641.8764
Br31.87642.83433.15714.61673.3685
Br41.87642.83433.15713.36854.6167
Br52.83431.87644.61673.36853.1571
Br62.83431.87643.36854.61673.1571

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.726 C1 C2 Br6 122.726
C2 C1 Br3 122.726 C2 C1 Br4 122.726
Br3 C1 Br4 114.547 Br5 C2 Br6 114.547
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability