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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-10366.853195
Energy at 298.15K 
HF Energy-10365.546742
Nuclear repulsion energy1481.199774
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 CCSD(T)/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 1575 1535        
2 Ag 273 266        
3 Ag 146 142        
4 Au 57 56        
5 B1u 648 631        
6 B1u 190 185        
7 B2g 484 472        
8 B2u 793 773        
9 B2u 119 116        
10 B3g 909 886        
11 B3g 215 210        
12 B3u 250 244        

Unscaled Zero Point Vibrational Energy (zpe) 2829.4 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 2758.1 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 CCSD(T)/cc-pVTZ
ABC
0.02130 0.01856 0.00992

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

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 1.583 1.686
Br4 0.000 -1.583 1.686
Br5 0.000 -1.583 -1.686
Br6 0.000 1.583 -1.686

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34751.87941.87942.84182.8418
C21.34752.84182.84181.87941.8794
Br31.87942.84183.16684.62603.3721
Br41.87942.84183.16683.37214.6260
Br52.84181.87944.62603.37213.1668
Br62.84181.87943.37214.62603.1668

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.592 C1 C2 Br6 122.592
C2 C1 Br3 122.592 C2 C1 Br4 122.592
Br3 C1 Br4 114.817 Br5 C2 Br6 114.817
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability