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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: QCISD/TZVP

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/TZVP
 hartrees
Energy at 0K-10366.518284
Energy at 298.15K 
HF Energy-10365.337469
Nuclear repulsion energy1473.603710
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/TZVP
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 1619 1546 12.01      
2 Ag 269 257 78.38      
3 Ag 149 143 78.89      
4 Au 55 53 78.92      
5 B1u 641 612 13.51      
6 B1u 193 184 58.87      
7 B2g 462 441 12.12      
8 B2u 775 741 13.07      
9 B2u 121 116 68.98      
10 B3g 916 875 12.26      
11 B3g 213 204 71.51      
12 B3u 249 238 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2830.6 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 2704.0 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/TZVP
ABC
0.02109 0.01837 0.00982

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

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 1.591 1.695
Br4 0.000 -1.591 1.695
Br5 0.000 -1.591 -1.695
Br6 0.000 1.591 -1.695

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.33901.89311.89312.85022.8502
C21.33902.85022.85021.89311.8931
Br31.89312.85023.18244.64993.3904
Br41.89312.85023.18243.39044.6499
Br52.85021.89314.64993.39043.1824
Br62.85021.89313.39044.64993.1824

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.806 C1 C2 Br6 122.806
C2 C1 Br3 122.806 C2 C1 Br4 122.806
Br3 C1 Br4 114.387 Br5 C2 Br6 114.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability