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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP4=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-10367.540015
Energy at 298.15K 
HF Energy-10365.160590
Nuclear repulsion energy1471.587359
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=FULL/6-311G**
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 1529 1470        
2 Ag 268 258        
3 Ag 149 143        
4 Au 54 52        
5 B1u 633 609        
6 B1u 194 186        
7 B2g 441 424        
8 B2u 772 742        
9 B2u 121 116        
10 B3g 893 859        
11 B3g 212 203        
12 B3u 247 237        

Unscaled Zero Point Vibrational Energy (zpe) 2755.3 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 2649.2 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=FULL/6-311G**
ABC
0.02107 0.01828 0.00979

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.680
C2 0.000 0.000 -0.680
Br3 0.000 1.592 1.699
Br4 0.000 -1.592 1.699
Br5 0.000 -1.592 -1.699
Br6 0.000 1.592 -1.699

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35991.89021.89022.86252.8625
C21.35992.86252.86251.89021.8902
Br31.89022.86253.18414.65673.3980
Br41.89022.86253.18413.39804.6567
Br52.86251.89024.65673.39803.1841
Br62.86251.89023.39804.65673.1841

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.623 C1 C2 Br6 122.623
C2 C1 Br3 122.623 C2 C1 Br4 122.623
Br3 C1 Br4 114.755 Br5 C2 Br6 114.755
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability