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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CBS-Q
 hartrees
Energy at 0K-10367.526699
Energy at 298.15K-10367.518258
HF Energy-10355.578890
Nuclear repulsion energy1489.339262
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 CBS-Q
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 1783 1783 0.00 100.82 0.41 0.58
2 Ag 294 294 0.00 12.87 0.16 0.27
3 Ag 162 162 0.00 2.75 0.64 0.78
4 Au 65 65 0.00 0.00 0.00 0.00
5 B1u 702 702 32.83 0.00 0.75 0.86
6 B1u 208 208 0.07 0.00 0.00 0.00
7 B2g 587 587 0.00 3.78 0.75 0.86
8 B2u 854 854 95.60 0.00 0.00 0.00
9 B2u 133 133 0.26 0.00 0.00 0.00
10 B3g 1006 1006 0.00 9.30 0.75 0.86
11 B3g 235 235 0.00 3.96 0.75 0.86
12 B3u 283 283 0.91 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 3156.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3156.0 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 CBS-Q
ABC
0.02145 0.01875 0.01000

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.662
C2 0.000 0.000 -0.662
Br3 0.000 1.570 1.682
Br4 0.000 -1.570 1.682
Br5 0.000 -1.570 -1.682
Br6 0.000 1.570 -1.682

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.32411.87231.87232.82142.8214
C21.32412.82142.82141.87231.8723
Br31.87232.82143.13974.60203.3646
Br41.87232.82143.13973.36464.6020
Br52.82141.87234.60203.36463.1397
Br62.82141.87233.36464.60203.1397

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 123.021 C1 C2 Br6 123.021
C2 C1 Br3 123.021 C2 C1 Br4 123.021
Br3 C1 Br4 113.959 Br5 C2 Br6 113.959
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability