return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CID/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 CID/cc-pVTZ-PP
 hartrees
Energy at 0K-1738.689562
Energy at 298.15K 
HF Energy-1737.728824
Nuclear repulsion energy851.652860
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 CID/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 1725 1725 12.01      
2 Ag 290 290 78.30      
3 Ag 155 155 78.89      
4 Au 62 62 78.92      
5 B1u 692 692 13.55      
6 B1u 202 202 58.13      
7 B2g 558 558 12.12      
8 B2u 846 846 13.07      
9 B2u 126 126 68.84      
10 B3g 979 979 12.29      
11 B3g 229 229 70.35      
12 B3u 273 273 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 3068.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3068.4 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 CID/cc-pVTZ-PP
ABC
0.02186 0.01885 0.01012

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.673
Br4 0.000 -1.563 1.673
Br5 0.000 -1.563 -1.673
Br6 0.000 1.563 -1.673

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.32181.86221.86222.80912.8091
C21.32182.80912.80911.86221.8622
Br31.86222.80913.12584.57943.3467
Br41.86222.80913.12583.34674.5794
Br52.80911.86224.57943.34673.1258
Br62.80911.86223.34674.57943.1258

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.935 C1 C2 Br6 122.935
C2 C1 Br3 122.935 C2 C1 Br4 122.935
Br3 C1 Br4 114.130 Br5 C2 Br6 114.130
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability