return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-10356.061001
Energy at 298.15K 
HF Energy-10355.310850
Nuclear repulsion energy1479.553357
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 CCD/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 1653 1557 12.01      
2 Ag 275 259 78.35      
3 Ag 151 142 78.90      
4 Au 74 70 78.92      
5 B1u 656 618 13.50      
6 B1u 199 188 59.08      
7 B2g 1004 946 12.12      
8 B2u 787 742 13.09      
9 B2u 123 116 68.42      
10 B3g 940 886 12.24      
11 B3g 223 211 72.15      
12 B3u 343 323 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 3213.7 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3028.3 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 CCD/6-31+G**
ABC
0.02134 0.01844 0.00989

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.582 1.692
Br4 0.000 -1.582 1.692
Br5 0.000 -1.582 -1.692
Br6 0.000 1.582 -1.692

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34131.88271.88272.84302.8430
C21.34132.84302.84301.88271.8827
Br31.88272.84303.16354.63203.3835
Br41.88272.84303.16353.38354.6320
Br52.84301.88274.63203.38353.1635
Br62.84301.88273.38354.63203.1635

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.845 C1 C2 Br6 122.845
C2 C1 Br3 122.845 C2 C1 Br4 122.845
Br3 C1 Br4 114.310 Br5 C2 Br6 114.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability