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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-10371.318583
Energy at 298.15K 
HF Energy-10370.581915
Nuclear repulsion energy1474.316813
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=FULLultrafine/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 1567 1567 0.00 47.78 0.28 0.44
2 Ag 269 269 0.00 11.21 0.17 0.30
3 Ag 149 149 0.00 3.05 0.66 0.79
4 Au 55 55 0.00 0.00 0.00 0.00
5 B1u 637 637 30.14 0.00 0.00 0.00
6 B1u 193 193 0.23 0.00 0.00 0.00
7 B2g 475 475 0.00 0.59 0.75 0.86
8 B2u 762 762 123.25 0.00 0.49 0.66
9 B2u 120 120 0.16 0.00 0.00 0.00
10 B3g 887 887 0.00 1.69 0.75 0.86
11 B3g 213 213 0.00 3.11 0.75 0.86
12 B3u 251 251 3.01 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2789.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2789.5 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=FULLultrafine/6-311G**
ABC
0.02115 0.01835 0.00982

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.673
C2 0.000 0.000 -0.673
Br3 0.000 1.589 1.696
Br4 0.000 -1.589 1.696
Br5 0.000 -1.589 -1.696
Br6 0.000 1.589 -1.696

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34571.88991.88992.85242.8524
C21.34572.85242.85241.88991.8899
Br31.88992.85243.17784.64813.3921
Br41.88992.85243.17783.39214.6481
Br52.85241.88994.64813.39213.1778
Br62.85241.88993.39214.64813.1778

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.779 C1 C2 Br6 122.779
C2 C1 Br3 122.779 C2 C1 Br4 122.779
Br3 C1 Br4 114.441 Br5 C2 Br6 114.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability