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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-10367.992065
Energy at 298.15K 
HF Energy-10365.194300
Nuclear repulsion energy1493.053418
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/6-311+G(3df,2p)
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 1461 0.00 19.81 0.20 0.33
2 Ag 283 267 0.00 9.12 0.12 0.21
3 Ag 151 142 0.00 1.60 0.56 0.71
4 Au 58 55 0.00 0.00 0.75 0.86
5 B1u 666 628 22.46 0.00 0.00 0.00
6 B1u 197 186 0.11 0.00 0.00 0.00
7 B2g 489 461 0.00 0.01 0.75 0.86
8 B2u 823 776 94.05 0.00 0.00 0.00
9 B2u 122 115 0.11 0.00 0.00 0.00
10 B3g 913 861 0.00 0.19 0.75 0.86
11 B3g 219 206 0.00 1.66 0.75 0.86
12 B3u 250 236 1.54 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2860.4 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 2696.5 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 MP2=FULL/6-311+G(3df,2p)
ABC
0.02163 0.01886 0.01008

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

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 1.571 1.672
Br4 0.000 -1.571 1.672
Br5 0.000 -1.571 -1.672
Br6 0.000 1.571 -1.672

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34861.86131.86132.82412.8241
C21.34862.82412.82411.86131.8613
Br31.86132.82413.14234.58923.3448
Br41.86132.82413.14233.34484.5892
Br52.82411.86134.58923.34483.1423
Br62.82411.86133.34484.58923.1423

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.426 C1 C2 Br6 122.426
C2 C1 Br3 122.426 C2 C1 Br4 122.426
Br3 C1 Br4 115.148 Br5 C2 Br6 115.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability