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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CISD/cc-pVTZ-PP

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-PP
 hartrees
Energy at 0K-1738.693825
Energy at 298.15K 
HF Energy-1737.728836
Nuclear repulsion energy851.534292
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-PP
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 1724 1724 12.01      
2 Ag 289 289 78.30      
3 Ag 155 155 78.89      
4 Au 62 62 78.92      
5 B1u 692 692 13.55      
6 B1u 202 202 58.12      
7 B2g 557 557 12.12      
8 B2u 846 846 13.07      
9 B2u 126 126 68.84      
10 B3g 978 978 12.29      
11 B3g 229 229 70.35      
12 B3u 273 273 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 3065.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3065.8 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-PP
ABC
0.02186 0.01884 0.01012

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.661
C2 0.000 0.000 -0.661
Br3 0.000 1.563 1.674
Br4 0.000 -1.563 1.674
Br5 0.000 -1.563 -1.674
Br6 0.000 1.563 -1.674

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.32211.86241.86242.80962.8096
C21.32212.80962.80961.86241.8624
Br31.86242.80963.12624.58003.3472
Br41.86242.80963.12623.34724.5800
Br52.80961.86244.58003.34723.1262
Br62.80961.86243.34724.58003.1262

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.934 C1 C2 Br6 122.934
C2 C1 Br3 122.934 C2 C1 Br4 122.934
Br3 C1 Br4 114.131 Br5 C2 Br6 114.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability