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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-10366.129417
Energy at 298.15K 
HF Energy-10365.228747
Nuclear repulsion energy1478.411017
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/aug-cc-pVDZ
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 1552 1504 0.00 13.92 0.22 0.36
2 Ag 276 268 0.00 9.74 0.12 0.22
3 Ag 150 145 0.00 1.68 0.56 0.72
4 Au 58 56 0.00 0.00 0.00 0.00
5 B1u 650 630 22.70 0.00 0.47 0.64
6 B1u 195 189 0.11 0.00 0.00 0.00
7 B2g 446 432 0.00 0.05 0.75 0.86
8 B2u 802 778 97.38 0.00 0.56 0.72
9 B2u 122 118 0.13 0.00 0.67 0.80
10 B3g 913 884 0.00 0.28 0.75 0.86
11 B3g 220 213 0.00 1.88 0.75 0.86
12 B3u 247 239 1.85 0.00 0.75 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2814.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2727.9 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/aug-cc-pVDZ
ABC
0.02116 0.01854 0.00988

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.681
C2 0.000 0.000 -0.681
Br3 0.000 1.589 1.687
Br4 0.000 -1.589 1.687
Br5 0.000 -1.589 -1.687
Br6 0.000 1.589 -1.687

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.36281.88001.88002.85172.8517
C21.36282.85172.85171.88001.8800
Br31.88002.85173.17714.63423.3738
Br41.88002.85173.17713.37384.6342
Br52.85171.88004.63423.37383.1771
Br62.85171.88003.37384.63423.1771

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.333 C1 C2 Br6 122.333
C2 C1 Br3 122.333 C2 C1 Br4 122.333
Br3 C1 Br4 115.335 Br5 C2 Br6 115.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability