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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-10365.813951
Energy at 298.15K 
HF Energy-10365.162293
Nuclear repulsion energy1483.243754
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 CISD/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 1693 1566 12.01      
2 Ag 284 263 78.34      
3 Ag 157 146 78.89      
4 Au 59 55 78.92      
5 B1u 677 627 13.51      
6 B1u 203 188 58.77      
7 B2g 527 488 12.12      
8 B2u 822 761 13.07      
9 B2u 128 118 68.89      
10 B3g 964 892 12.27      
11 B3g 225 208 71.02      
12 B3u 270 250 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 3004.4 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 2780.0 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 CISD/6-311G*
ABC
0.02147 0.01851 0.00994

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.666
C2 0.000 0.000 -0.666
Br3 0.000 1.577 1.688
Br4 0.000 -1.577 1.688
Br5 0.000 -1.577 -1.688
Br6 0.000 1.577 -1.688

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.33261.87931.87932.83412.8341
C21.33262.83412.83411.87931.8793
Br31.87932.83413.15404.62073.3769
Br41.87932.83413.15403.37694.6207
Br52.83411.87934.62073.37693.1540
Br62.83411.87933.37694.62073.1540

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.949 C1 C2 Br6 122.949
C2 C1 Br3 122.949 C2 C1 Br4 122.949
Br3 C1 Br4 114.101 Br5 C2 Br6 114.101
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability