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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: B2PLYP=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-10361.023294
Energy at 298.15K 
HF Energy-10360.743627
Nuclear repulsion energy1477.718694
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 B2PLYP=FULL/6-31G*
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 1598 1516 0.00 36.96 0.31 0.48
2 Ag 269 255 0.00 11.31 0.14 0.25
3 Ag 151 143 0.00 2.44 0.64 0.78
4 Au 59 56 0.00 0.00 0.75 0.86
5 B1u 636 603 31.19 0.00 0.23 0.38
6 B1u 194 184 0.12 0.00 0.74 0.85
7 B2g 490 464 0.00 1.30 0.75 0.86
8 B2u 764 725 115.98 0.00 0.34 0.50
9 B2u 123 117 0.19 0.00 0.33 0.50
10 B3g 886 840 0.00 1.24 0.75 0.86
11 B3g 216 205 0.00 2.86 0.75 0.86
12 B3u 248 236 1.49 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2817.0 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2671.6 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 B2PLYP=FULL/6-31G*
ABC
0.02117 0.01850 0.00987

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.672
C2 0.000 0.000 -0.672
Br3 0.000 1.588 1.689
Br4 0.000 -1.588 1.689
Br5 0.000 -1.588 -1.689
Br6 0.000 1.588 -1.689

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34451.88571.88572.84552.8455
C21.34452.84552.84551.88571.8857
Br31.88572.84553.17664.63663.3775
Br41.88572.84553.17663.37754.6366
Br52.84551.88574.63663.37753.1766
Br62.84551.88573.37754.63663.1766

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.619 C1 C2 Br6 122.619
C2 C1 Br3 122.619 C2 C1 Br4 122.619
Br3 C1 Br4 114.761 Br5 C2 Br6 114.761
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability