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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP2=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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-10356.075165
Energy at 298.15K 
HF Energy-10355.233274
Nuclear repulsion energy1481.867143
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=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 1586 1494 0.00 4.97 0.23 0.38
2 Ag 274 258 0.00 8.49 0.17 0.28
3 Ag 154 145 0.00 2.08 0.66 0.80
4 Au 60 57 0.00 0.00 0.75 0.00
5 B1u 647 610 25.23 0.00 0.32 0.48
6 B1u 198 186 0.08 0.00 0.00 0.00
7 B2g 479 451 0.00 0.48 0.75 0.86
8 B2u 790 744 102.93 0.00 0.00 0.00
9 B2u 126 119 0.17 0.00 0.75 0.86
10 B3g 907 854 0.00 0.13 0.75 0.86
11 B3g 219 206 0.00 2.44 0.75 0.86
12 B3u 251 236 1.41 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2844.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2679.9 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=FULL/6-31G*
ABC
0.02125 0.01864 0.00993

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.675
C2 0.000 0.000 -0.675
Br3 0.000 1.585 1.682
Br4 0.000 -1.585 1.682
Br5 0.000 -1.585 -1.682
Br6 0.000 1.585 -1.682

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35001.87831.87832.84092.8409
C21.35002.84092.84091.87831.8783
Br31.87832.84093.17074.62333.3647
Br41.87832.84093.17073.36474.6233
Br52.84091.87834.62333.36473.1707
Br62.84091.87833.36474.62333.1707

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.433 C1 C2 Br6 122.433
C2 C1 Br3 122.433 C2 C1 Br4 122.433
Br3 C1 Br4 115.133 Br5 C2 Br6 115.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability