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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-128.456063
Energy at 298.15K 
HF Energy-128.141742
Nuclear repulsion energy130.841496
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/SDD
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 1520 1467 0.00 10.44 0.36 0.53
2 Ag 245 237 0.00 12.27 0.27 0.42
3 Ag 143 138 0.00 5.23 0.66 0.80
4 Au 52 50 0.00 0.00 0.75 0.86
5 B1u 589 569 17.59 0.00 0.00 0.00
6 B1u 187 180 0.31 0.00 0.00 0.00
7 B2g 479 462 0.00 0.00 0.75 0.86
8 B2u 717 692 85.74 0.00 0.00 0.00
9 B2u 114 110 0.14 0.00 0.00 0.00
10 B3g 847 818 0.00 13.56 0.75 0.86
11 B3g 202 195 0.00 5.32 0.75 0.86
12 B3u 244 236 5.72 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2668.9 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2576.3 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/SDD
ABC
0.01989 0.01708 0.00919

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.687
C2 0.000 0.000 -0.687
Br3 0.000 1.639 1.758
Br4 0.000 -1.639 1.758
Br5 0.000 -1.639 -1.758
Br6 0.000 1.639 -1.758

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.37341.95791.95792.94332.9433
C21.37342.94332.94331.95791.9579
Br31.95792.94333.27734.80703.5166
Br41.95792.94333.27733.51664.8070
Br52.94331.95794.80703.51663.2773
Br62.94331.95793.51664.80703.2773

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 123.183 C1 C2 Br6 123.183
C2 C1 Br3 123.183 C2 C1 Br4 123.183
Br3 C1 Br4 113.634 Br5 C2 Br6 113.634
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability