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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCSD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-10356.067589
Energy at 298.15K 
HF Energy-10355.310712
Nuclear repulsion energy1478.479997
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/6-31+G**
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 1646 1537 12.01      
2 Ag 274 256 78.34      
3 Ag 150 140 78.90      
4 Au 74 69 78.92      
5 B1u 652 609 13.50      
6 B1u 198 185 59.05      
7 B2g 998 932 12.12      
8 B2u 783 731 13.09      
9 B2u 122 114 68.40      
10 B3g 934 872 12.24      
11 B3g 223 208 72.16      
12 B3u 342 319 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 3197.7 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 2986.1 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/6-31+G**
ABC
0.02131 0.01842 0.00988

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

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 1.583 1.693
Br4 0.000 -1.583 1.693
Br5 0.000 -1.583 -1.693
Br6 0.000 1.583 -1.693

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34241.88411.88412.84512.8451
C21.34242.84512.84511.88411.8841
Br31.88412.84513.16624.63543.3856
Br41.88412.84513.16623.38564.6354
Br52.84511.88414.63543.38563.1662
Br62.84511.88413.38564.63543.1662

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.834 C1 C2 Br6 122.834
C2 C1 Br3 122.834 C2 C1 Br4 122.834
Br3 C1 Br4 114.331 Br5 C2 Br6 114.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability