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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCSD/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/6-31G*
 hartrees
Energy at 0K-10355.984928
Energy at 298.15K 
HF Energy-10355.233320
Nuclear repulsion energy1473.236438
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/6-31G*
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 1643 1551 12.01      
2 Ag 269 254 78.40      
3 Ag 153 144 78.90      
4 Au 59 55 78.92      
5 B1u 641 605 13.50      
6 B1u 195 185 59.02      
7 B2g 482 455 12.12      
8 B2u 776 732 13.08      
9 B2u 126 119 68.78      
10 B3g 909 858 12.26      
11 B3g 216 204 71.56      
12 B3u 249 235 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2858.4 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 2699.2 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/6-31G*
ABC
0.02108 0.01836 0.00981

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.672
C2 0.000 0.000 -0.672
Br3 0.000 1.592 1.695
Br4 0.000 -1.592 1.695
Br5 0.000 -1.592 -1.695
Br6 0.000 1.592 -1.695

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34321.89261.89262.85242.8524
C21.34322.85242.85241.89261.8926
Br31.89262.85243.18344.65113.3909
Br41.89262.85243.18343.39094.6511
Br52.85241.89264.65113.39093.1834
Br62.85241.89263.39094.65113.1834

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.752 C1 C2 Br6 122.752
C2 C1 Br3 122.752 C2 C1 Br4 122.752
Br3 C1 Br4 114.497 Br5 C2 Br6 114.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability