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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-10366.512189
Energy at 298.15K 
HF Energy-10365.336982
Nuclear repulsion energy1479.798804
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/TZVP
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 1555 1474 0.00 8.66 0.22 0.36
2 Ag 272 258 0.00 8.47 0.22 0.36
3 Ag 149 142 0.00 2.39 0.66 0.79
4 Au 55 52 0.00 0.00 0.00 0.00
5 B1u 643 609 26.12 0.00 0.54 0.70
6 B1u 194 184 0.16 0.00 0.44 0.00
7 B2g 431 409 0.00 0.81 0.75 0.86
8 B2u 783 742 108.71 0.00 0.00 0.00
9 B2u 121 114 0.13 0.00 0.00 0.00
10 B3g 908 860 0.00 0.29 0.75 0.86
11 B3g 215 203 0.00 3.13 0.75 0.86
12 B3u 244 231 2.81 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2784.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2639.1 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/TZVP
ABC
0.02119 0.01859 0.00990

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.674
C2 0.000 0.000 -0.674
Br3 0.000 1.587 1.685
Br4 0.000 -1.587 1.685
Br5 0.000 -1.587 -1.685
Br6 0.000 1.587 -1.685

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34771.88211.88212.84312.8431
C21.34772.84312.84311.88211.8821
Br31.88212.84313.17504.62983.3696
Br41.88212.84313.17503.36964.6298
Br52.84311.88214.62983.36963.1750
Br62.84311.88213.36964.62983.1750

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.491 C1 C2 Br6 122.491
C2 C1 Br3 122.491 C2 C1 Br4 122.491
Br3 C1 Br4 115.019 Br5 C2 Br6 115.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability