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: CCSD(T)/6-311G*

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(T)/6-311G*
 hartrees
Energy at 0K-10366.009916
Energy at 298.15K 
HF Energy-10365.160810
Nuclear repulsion energy1470.048370
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(T)/6-311G*
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 1559 1501        
2 Ag 268 258        
3 Ag 149 144        
4 Au 54 52        
5 B1u 635 611        
6 B1u 193 186        
7 B2g 441 425        
8 B2u 772 743        
9 B2u 121 117        
10 B3g 900 866        
11 B3g 211 203        
12 B3u 247 238        

Unscaled Zero Point Vibrational Energy (zpe) 2774.5 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 2670.7 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(T)/6-311G*
ABC
0.02102 0.01824 0.00977

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.678
C2 0.000 0.000 -0.678
Br3 0.000 1.594 1.701
Br4 0.000 -1.594 1.701
Br5 0.000 -1.594 -1.701
Br6 0.000 1.594 -1.701

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35561.89381.89382.86312.8631
C21.35562.86312.86311.89381.8938
Br31.89382.86313.18754.66153.4014
Br41.89382.86313.18753.40144.6615
Br52.86311.89384.66153.40143.1875
Br62.86311.89383.40144.66153.1875

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.693 C1 C2 Br6 122.693
C2 C1 Br3 122.693 C2 C1 Br4 122.693
Br3 C1 Br4 114.613 Br5 C2 Br6 114.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability