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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CISD/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 CISD/cc-pVTZ
 hartrees
Energy at 0K-10366.513581
Energy at 298.15K 
HF Energy-10365.547318
Nuclear repulsion energy1495.060125
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 CISD/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 1720 1599 12.01      
2 Ag 290 270 78.30      
3 Ag 156 145 78.89      
4 Au 62 57 78.92      
5 B1u 693 644 13.55      
6 B1u 203 189 58.15      
7 B2g 563 523 12.12      
8 B2u 847 787 13.07      
9 B2u 127 118 68.87      
10 B3g 980 911 12.29      
11 B3g 230 214 70.42      
12 B3u 275 256 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 3072.4 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 2856.7 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 CISD/cc-pVTZ
ABC
0.02180 0.01882 0.01010

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.662
C2 0.000 0.000 -0.662
Br3 0.000 1.565 1.674
Br4 0.000 -1.565 1.674
Br5 0.000 -1.565 -1.674
Br6 0.000 1.565 -1.674

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.32311.86431.86432.81182.8118
C21.32312.81182.81181.86431.8643
Br31.86432.81183.13044.58403.3488
Br41.86432.81183.13043.34884.5840
Br52.81181.86434.58403.34883.1304
Br62.81181.86433.34884.58403.1304

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.907 C1 C2 Br6 122.907
C2 C1 Br3 122.907 C2 C1 Br4 122.907
Br3 C1 Br4 114.186 Br5 C2 Br6 114.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability