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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-10366.867060
Energy at 298.15K 
HF Energy-10365.546270
Nuclear repulsion energy1480.598457
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/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 1534 1487        
2 Ag 272 263        
3 Ag 145 141        
4 Au 57 56        
5 B1u 641 622        
6 B1u 190 184        
7 B2g 473 459        
8 B2u 790 766        
9 B2u 117 114        
10 B3g 896 869        
11 B3g 215 208        
12 B3u 248 240        

Unscaled Zero Point Vibrational Energy (zpe) 2789.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2703.4 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 MP4/cc-pVTZ
ABC
0.02126 0.01856 0.00991

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
Br3 0.000 1.585 1.686
Br4 0.000 -1.585 1.686
Br5 0.000 -1.585 -1.686
Br6 0.000 1.585 -1.686

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35381.87871.87872.84512.8451
C21.35382.84512.84511.87871.8787
Br31.87872.84513.16954.62773.3719
Br41.87872.84513.16953.37194.6277
Br52.84511.87874.62773.37193.1695
Br62.84511.87873.37194.62773.1695

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.487 C1 C2 Br6 122.487
C2 C1 Br3 122.487 C2 C1 Br4 122.487
Br3 C1 Br4 115.026 Br5 C2 Br6 115.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability