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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-10365.943050
Energy at 298.15K 
HF Energy-10365.160963
Nuclear repulsion energy1478.622817
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 MP2/6-311G*
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 1543 1466 0.00 8.22 0.17 0.29
2 Ag 275 262 0.00 8.16 0.21 0.35
3 Ag 151 144 0.00 2.61 0.67 0.80
4 Au 55 52 0.00 0.00 0.00 0.00
5 B1u 650 618 23.98 0.00 0.00 0.00
6 B1u 197 187 0.20 0.00 0.00 0.00
7 B2g 442 420 0.00 0.09 0.75 0.86
8 B2u 795 756 107.70 0.00 0.00 0.00
9 B2u 123 116 0.13 0.00 0.00 0.00
10 B3g 914 868 0.00 0.05 0.75 0.86
11 B3g 216 205 0.00 2.62 0.75 0.86
12 B3u 250 238 3.18 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2805.2 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2665.7 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 MP2/6-311G*
ABC
0.02123 0.01849 0.00988

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

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 1.586 1.689
Br4 0.000 -1.586 1.689
Br5 0.000 -1.586 -1.689
Br6 0.000 1.586 -1.689

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35701.88061.88062.84992.8499
C21.35702.84992.84991.88061.8806
Br31.88062.84993.17184.63423.3786
Br41.88062.84993.17183.37864.6342
Br52.84991.88064.63423.37863.1718
Br62.84991.88063.37864.63423.1718

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.513 C1 C2 Br6 122.513
C2 C1 Br3 122.513 C2 C1 Br4 122.513
Br3 C1 Br4 114.975 Br5 C2 Br6 114.975
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability