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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP2=FULL/cc-pVTZ-PP

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/cc-pVTZ-PP
 hartrees
Energy at 0K-1739.142244
Energy at 298.15K 
HF Energy-1737.727693
Nuclear repulsion energy851.592397
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/cc-pVTZ-PP
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 1570 1570 0.00 10.87 0.23 0.38
2 Ag 281 281 0.00 8.50 0.14 0.24
3 Ag 148 148 0.00 1.93 0.63 0.77
4 Au 59 59 0.00 0.00 0.75 0.86
5 B1u 664 664 23.30 0.00 0.41 0.59
6 B1u 194 194 0.10 0.00 0.00 0.00
7 B2g 499 499 0.00 0.09 0.75 0.86
8 B2u 820 820 98.56 0.00 0.00 0.00
9 B2u 120 120 0.12 0.00 0.00 0.00
10 B3g 923 923 0.00 0.09 0.75 0.86
11 B3g 221 221 0.00 2.06 0.75 0.86
12 B3u 254 254 2.30 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2876.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2876.3 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/cc-pVTZ-PP
ABC
0.02170 0.01899 0.01013

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.672
C2 0.000 0.000 -0.672
Br3 0.000 1.569 1.667
Br4 0.000 -1.569 1.667
Br5 0.000 -1.569 -1.667
Br6 0.000 1.569 -1.667

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.34411.85751.85752.81622.8162
C21.34412.81622.81621.85751.8575
Br31.85752.81623.13744.57783.3336
Br41.85752.81623.13743.33364.5778
Br52.81621.85754.57783.33363.1374
Br62.81621.85753.33364.57783.1374

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.380 C1 C2 Br6 122.380
C2 C1 Br3 122.380 C2 C1 Br4 122.380
Br3 C1 Br4 115.241 Br5 C2 Br6 115.241
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability