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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCSD=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-10356.100523
Energy at 298.15K 
HF Energy-10355.233668
Nuclear repulsion energy1476.976328
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/6-31G*
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 1650 1567 12.01      
2 Ag 271 258 78.38      
3 Ag 154 146 78.90      
4 Au 60 57 78.92      
5 B1u 646 614 13.50      
6 B1u 197 187 58.98      
7 B2g 504 478 12.12      
8 B2u 783 743 13.08      
9 B2u 126 120 68.76      
10 B3g 916 870 12.26      
11 B3g 218 207 71.51      
12 B3u 254 241 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2888.4 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 2743.4 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/6-31G*
ABC
0.02118 0.01846 0.00986

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.671
C2 0.000 0.000 -0.671
Br3 0.000 1.588 1.691
Br4 0.000 -1.588 1.691
Br5 0.000 -1.588 -1.691
Br6 0.000 1.588 -1.691

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34111.88751.88752.84572.8457
C21.34112.84572.84571.88751.8875
Br31.88752.84573.17584.63923.3818
Br41.88752.84573.17583.38184.6392
Br52.84571.88754.63923.38183.1758
Br62.84571.88753.38184.63923.1758

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.724 C1 C2 Br6 122.724
C2 C1 Br3 122.724 C2 C1 Br4 122.724
Br3 C1 Br4 114.552 Br5 C2 Br6 114.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability