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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-10253.619905
Energy at 298.15K 
HF Energy-10253.441400
Nuclear repulsion energy1458.948140
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/STO-3G
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 1616 1436 0.00 17.54 0.27 0.43
2 Ag 295 262 0.00 8.24 0.24 0.39
3 Ag 152 136 0.00 2.66 0.68 0.81
4 Au 64 57 0.00 0.00 0.00 0.00
5 B1u 706 627 44.27 0.00 0.00 0.00
6 B1u 204 181 0.52 0.00 0.00 0.00
7 B2g 503 447 0.00 1.07 0.75 0.86
8 B2u 916 814 87.84 0.00 0.00 0.00
9 B2u 123 109 0.41 0.00 0.00 0.00
10 B3g 1060 942 0.00 5.72 0.75 0.86
11 B3g 234 208 0.00 3.30 0.75 0.86
12 B3u 269 239 0.75 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 3069.8 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 2728.7 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/STO-3G
ABC
0.02033 0.01831 0.00963

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.689
C2 0.000 0.000 -0.689
Br3 0.000 1.621 1.697
Br4 0.000 -1.621 1.697
Br5 0.000 -1.621 -1.697
Br6 0.000 1.621 -1.697

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.37871.90861.90862.88482.8848
C21.37872.88482.88481.90861.9086
Br31.90862.88483.24164.69353.3943
Br41.90862.88483.24163.39434.6935
Br52.88481.90864.69353.39433.2416
Br62.88481.90863.39434.69353.2416

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 121.873 C1 C2 Br6 121.873
C2 C1 Br3 121.873 C2 C1 Br4 121.873
Br3 C1 Br4 116.254 Br5 C2 Br6 116.254
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability