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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP2/6-31G(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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-10356.893152
Energy at 298.15K 
HF Energy-10355.962856
Nuclear repulsion energy1502.106209
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 MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 1559 1473 0.00 13.71 0.23 0.38
2 Ag 289 273 0.00 8.33 0.12 0.22
3 Ag 153 145 0.00 1.78 0.58 0.74
4 Au 61 57 0.00 0.00 0.00 0.00
5 B1u 672 634 21.20 0.00 0.31 0.48
6 B1u 200 189 0.05 0.00 0.26 0.41
7 B2g 487 460 0.00 0.18 0.75 0.86
8 B2u 852 805 88.09 0.00 0.00 0.00
9 B2u 126 119 0.13 0.00 0.00 0.00
10 B3g 953 901 0.00 0.17 0.75 0.86
11 B3g 224 212 0.00 1.77 0.75 0.86
12 B3u 255 240 1.23 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2915.7 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2753.9 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 MP2/6-31G(2df,p)
ABC
0.02180 0.01917 0.01020

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
Br3 0.000 1.565 1.659
Br4 0.000 -1.565 1.659
Br5 0.000 -1.565 -1.659
Br6 0.000 1.565 -1.659

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35401.84741.84742.81152.8115
C21.35402.81152.81151.84741.8474
Br31.84742.81153.13004.56083.3172
Br41.84742.81153.13003.31724.5608
Br52.81151.84744.56083.31723.1300
Br62.81151.84743.31724.56083.1300

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.097 C1 C2 Br6 122.097
C2 C1 Br3 122.097 C2 C1 Br4 122.097
Br3 C1 Br4 115.806 Br5 C2 Br6 115.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability