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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVTZ-PP
 hartrees
Energy at 0K-1739.145906
Energy at 298.15K 
HF Energy-1737.728928
Nuclear repulsion energy848.121935
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=FULL/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 1653 1653 12.02      
2 Ag 278 278 78.29      
3 Ag 149 149 78.90      
4 Au 59 59 78.92      
5 B1u 664 664 13.56      
6 B1u 194 194 57.94      
7 B2g 523 523 12.12      
8 B2u 811 811 13.08      
9 B2u 121 121 68.81      
10 B3g 935 935 12.29      
11 B3g 220 220 70.39      
12 B3u 260 260 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2933.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2933.5 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 CCSD=FULL/cc-pVTZ-PP
ABC
0.02162 0.01874 0.01004

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.666
C2 0.000 0.000 -0.666
Br3 0.000 1.572 1.678
Br4 0.000 -1.572 1.678
Br5 0.000 -1.572 -1.678
Br6 0.000 1.572 -1.678

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.33151.86921.86922.82182.8218
C21.33152.82182.82181.86921.8692
Br31.86922.82183.14304.59783.3558
Br41.86922.82183.14303.35584.5978
Br52.82181.86924.59783.35583.1430
Br62.82181.86923.35584.59783.1430

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.784 C1 C2 Br6 122.784
C2 C1 Br3 122.784 C2 C1 Br4 122.784
Br3 C1 Br4 114.433 Br5 C2 Br6 114.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability