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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCSD(T)/6-31G(2df,p)

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)/6-31G(2df,p)
 hartrees
Energy at 0K-10356.984802
Energy at 298.15K 
HF Energy-10355.963200
Nuclear repulsion energy1493.667103
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)/6-31G(2df,p)
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 1587 1587        
2 Ag 283 283        
3 Ag 151 151        
4 Au 59 59        
5 B1u 657 657        
6 B1u 196 196        
7 B2g 482 482        
8 B2u 827 827        
9 B2u 123 123        
10 B3g 939 939        
11 B3g 220 220        
12 B3u 251 251        

Unscaled Zero Point Vibrational Energy (zpe) 2887.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2887.9 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)/6-31G(2df,p)
ABC
0.02161 0.01891 0.01009

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.675
C2 0.000 0.000 -0.675
Br3 0.000 1.572 1.670
Br4 0.000 -1.572 1.670
Br5 0.000 -1.572 -1.670
Br6 0.000 1.572 -1.670

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35041.86031.86032.82332.8233
C21.35042.82332.82331.86031.8603
Br31.86032.82333.14384.58703.3402
Br41.86032.82333.14383.34024.5870
Br52.82331.86034.58703.34023.1438
Br62.82331.86033.34024.58703.1438

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.331 C1 C2 Br6 122.331
C2 C1 Br3 122.331 C2 C1 Br4 122.331
Br3 C1 Br4 115.338 Br5 C2 Br6 115.338
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability