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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP2=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-10367.559383
Energy at 298.15K 
HF Energy-10365.161064
Nuclear repulsion energy1481.493059
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/6-311G**
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 1550 1470 0.00 8.66 0.17 0.29
2 Ag 277 262 0.00 8.07 0.21 0.35
3 Ag 152 144 0.00 2.59 0.67 0.80
4 Au 56 53 0.00 0.00 0.00 0.00
5 B1u 653 620 24.74 0.00 0.00 0.00
6 B1u 198 188 0.20 0.00 0.00 0.00
7 B2g 452 429 0.00 0.09 0.75 0.86
8 B2u 799 758 109.81 0.00 0.00 0.00
9 B2u 123 117 0.13 0.00 0.00 0.00
10 B3g 916 869 0.00 0.02 0.75 0.86
11 B3g 217 206 0.00 2.59 0.75 0.86
12 B3u 252 239 3.10 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2822.2 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2677.1 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/6-311G**
ABC
0.02133 0.01855 0.00992

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.678
C2 0.000 0.000 -0.678
Br3 0.000 1.582 1.686
Br4 0.000 -1.582 1.686
Br5 0.000 -1.582 -1.686
Br6 0.000 1.582 -1.686

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.35531.87671.87672.84492.8449
C21.35532.84492.84491.87671.8767
Br31.87672.84493.16494.62533.3730
Br41.87672.84493.16493.37304.6253
Br52.84491.87674.62533.37303.1649
Br62.84491.87673.37304.62533.1649

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.518 C1 C2 Br6 122.518
C2 C1 Br3 122.518 C2 C1 Br4 122.518
Br3 C1 Br4 114.963 Br5 C2 Br6 114.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability