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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ-PP
 hartrees
Energy at 0K-1739.033067
Energy at 298.15K 
HF Energy-1737.728232
Nuclear repulsion energy843.367032
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 QCISD(T)/cc-pVTZ-PP
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 1576 1576        
2 Ag 271 271        
3 Ag 145 145        
4 Au 56 56        
5 B1u 645 645        
6 B1u 189 189        
7 B2g 474 474        
8 B2u 791 791        
9 B2u 117 117        
10 B3g 906 906        
11 B3g 215 215        
12 B3u 247 247        

Unscaled Zero Point Vibrational Energy (zpe) 2816.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2816.9 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 QCISD(T)/cc-pVTZ-PP
ABC
0.02135 0.01857 0.00993

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ-PP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.674
C2 0.000 0.000 -0.674
Br3 0.000 1.582 1.686
Br4 0.000 -1.582 1.686
Br5 0.000 -1.582 -1.686
Br6 0.000 1.582 -1.686

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34701.87791.87792.84042.8404
C21.34702.84042.84041.87791.8779
Br31.87792.84043.16344.62323.3715
Br41.87792.84043.16343.37154.6232
Br52.84041.87794.62323.37153.1634
Br62.84041.87793.37154.62323.1634

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.618 C1 C2 Br6 122.618
C2 C1 Br3 122.618 C2 C1 Br4 122.618
Br3 C1 Br4 114.763 Br5 C2 Br6 114.763
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability