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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CID/6-31G*

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/6-31G*
 hartrees
Energy at 0K-10355.832100
Energy at 298.15K 
HF Energy-10355.234307
Nuclear repulsion energy1484.374153
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 1725 1594 12.01      
2 Ag 282 260 78.42      
3 Ag 159 147 78.90      
4 Au 62 57 78.92      
5 B1u 671 620 13.49      
6 B1u 204 189 59.16      
7 B2g 540 499 12.12      
8 B2u 813 751 13.08      
9 B2u 131 121 68.76      
10 B3g 952 879 12.26      
11 B3g 226 209 71.45      
12 B3u 267 247 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 3015.6 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 2785.5 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/6-31G*
ABC
0.02144 0.01860 0.00996

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.665
C2 0.000 0.000 -0.665
Br3 0.000 1.578 1.684
Br4 0.000 -1.578 1.684
Br5 0.000 -1.578 -1.684
Br6 0.000 1.578 -1.684

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.32941.87901.87902.83002.8300
C21.32942.83002.83001.87901.8790
Br31.87902.83003.15664.61663.3688
Br41.87902.83003.15663.36884.6166
Br52.83001.87904.61663.36883.1566
Br62.83001.87903.36884.61663.1566

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.866 C1 C2 Br6 122.866
C2 C1 Br3 122.866 C2 C1 Br4 122.866
Br3 C1 Br4 114.268 Br5 C2 Br6 114.268
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability