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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-10366.570381
Energy at 298.15K 
HF Energy-10365.336472
Nuclear repulsion energy1469.784772
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 MP4/TZVP
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 1535 1478        
2 Ag 263 253        
3 Ag 146 141        
4 Au 53 52        
5 B1u 623 600        
6 B1u 190 183        
7 B2g 420 404        
8 B2u 757 729        
9 B2u 118 114        
10 B3g 886 853        
11 B3g 209 202        
12 B3u 239 230        

Unscaled Zero Point Vibrational Energy (zpe) 2720.1 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 2619.2 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 MP4/TZVP
ABC
0.02094 0.01831 0.00977

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.676
C2 0.000 0.000 -0.676
Br3 0.000 1.597 1.698
Br4 0.000 -1.597 1.698
Br5 0.000 -1.597 -1.698
Br6 0.000 1.597 -1.698

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35151.89601.89602.86072.8607
C21.35152.86072.86071.89601.8960
Br31.89602.86073.19404.66163.3954
Br41.89602.86073.19403.39544.6616
Br52.86071.89604.66163.39543.1940
Br62.86071.89603.39544.66163.1940

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.616 C1 C2 Br6 122.616
C2 C1 Br3 122.616 C2 C1 Br4 122.616
Br3 C1 Br4 114.768 Br5 C2 Br6 114.768
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability