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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: QCISD/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/cc-pVTZ-PP
 hartrees
Energy at 0K-1738.974396
Energy at 298.15K 
HF Energy-1737.728747
Nuclear repulsion energy845.344413
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/cc-pVTZ-PP
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 1629 1629 12.02      
2 Ag 276 276 78.25      
3 Ag 148 148 78.89      
4 Au 58 58 78.92      
5 B1u 658 658 13.56      
6 B1u 192 192 57.86      
7 B2g 502 502 12.12      
8 B2u 806 806 13.07      
9 B2u 120 120 68.86      
10 B3g 927 927 12.30      
11 B3g 218 218 70.32      
12 B3u 255 255 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2894.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2894.9 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/cc-pVTZ-PP
ABC
0.02149 0.01862 0.00997

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.669
C2 0.000 0.000 -0.669
Br3 0.000 1.577 1.684
Br4 0.000 -1.577 1.684
Br5 0.000 -1.577 -1.684
Br6 0.000 1.577 -1.684

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.33861.87461.87462.83222.8322
C21.33862.83222.83221.87461.8746
Br31.87462.83223.15314.61293.3670
Br41.87462.83223.15313.36704.6129
Br52.83221.87464.61293.36703.1531
Br62.83221.87463.36704.61293.1531

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.754 C1 C2 Br6 122.754
C2 C1 Br3 122.754 C2 C1 Br4 122.754
Br3 C1 Br4 114.492 Br5 C2 Br6 114.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability