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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at G2
 hartrees
Energy at 0K-10366.348672
Energy at 298.15K-10366.340110
HF Energy-10355.234430
Nuclear repulsion energy1485.706485
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 HF/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 1785 1681 0.00 95.60 0.44 0.61
2 Ag 286 270 0.00 13.90 0.14 0.25
3 Ag 163 154 0.00 2.42 0.60 0.75
4 Au 64 61 0.00 0.00 0.00 0.00
5 B1u 686 647 31.91 0.00 0.75 0.86
6 B1u 209 197 0.09 0.00 0.75 0.86
7 B2g 587 553 0.00 3.89 0.75 0.86
8 B2u 827 779 91.82 0.00 0.00 0.00
9 B2u 134 126 0.24 0.00 0.00 0.00
10 B3g 980 923 0.00 11.00 0.75 0.86
11 B3g 232 219 0.00 4.03 0.75 0.86
12 B3u 280 263 0.95 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 3116.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2936.6 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 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 123.103 C1 C2 Br6 123.103
C2 C1 Br3 123.103 C2 C1 Br4 123.103
Br3 C1 Br4 113.794 Br5 C2 Br6 113.794
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability